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CAS No. : | 3641-08-5 | MDL No. : | MFCD03990481 |
Formula : | C3H4N4O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | ZEWJFUNFEABPGL-UHFFFAOYSA-N |
M.W : | 112.09 | Pubchem ID : | 65125 |
Synonyms : |
|
Num. heavy atoms : | 8 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 3.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 24.48 |
TPSA : | 84.66 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.55 cm/s |
Log Po/w (iLOGP) : | 0.05 |
Log Po/w (XLOGP3) : | -0.8 |
Log Po/w (WLOGP) : | -1.1 |
Log Po/w (MLOGP) : | -2.09 |
Log Po/w (SILICOS-IT) : | -0.04 |
Consensus Log Po/w : | -0.8 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.43 |
Solubility : | 41.9 mg/ml ; 0.374 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.5 |
Solubility : | 35.5 mg/ml ; 0.317 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.39 |
Solubility : | 45.3 mg/ml ; 0.405 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.57 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302-H315-H319-H332-H335 | Packing Group: | N/A |
GHS Pictogram: |
* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91.9% | With trifluoroacetic anhydride In 1,4-dioxane; pyridine at -1.3 - 25℃; for 72 h; Inert atmosphere | In a 500 ml jacketed flask equipped with a mechanical stirrer, a temp probe, a circulation bath and a positive nitrogen atmosphere set up was placed with 1,2,4-triazole-3-carboxamide 25.3 gm (0.112 mole), 1,4-dioxane 225 gm, and pyridine 72.8 gm (0.92 mole). The mixture was chilled to -6.8° C. Trifluoroacetic anhydride 107.1 gm (0.51 mole) was added dropwise at -1.3 to -6.8° C. in 10 min. Then the mixture was warmed to ambient temperature and stirred for 30 min. Without work up, a sample was taken for HPLC analysis. The chromatogram showed that the product contained 93percent 3-CNT and 0.2percent 3-CAT. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78.2% | Stage #1: at 20℃; for 0.166667 h; Stage #2: at 130℃; for 10 h; |
Add to a 250 mL three-necked flask Methylenimine ethyl ester hydrochloride (34.5 g, 0.315 mol) and 100 mL of formamide, Sodium ethoxide (21.4 g, 0.315 mol) was added with stirring at room temperature and stirred for 10 min. The oxalylhydrazide (10.8 g, 0.105 mol) was added, and the reaction was carried out by heating to 130 ° C for 10 hours, and the reaction pressure was 10 MPa. The liquid catalyzed detection of the oxalyl hydrazide was completed completely, and the reaction was stopped. At room temperature, the precipitated solid was suction filtered, washed with water, dried. A white solid 9.2 g was obtained in a yield of 78.2percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
45.0 mmol | With tris hydrochloride at 60℃; for 24h; Bacillus brevis AJ 1282 intact cells; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With tris hydrochloride at 50℃; for 16h; porcine brain NADase; Yield given; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Geobacillus kaustophilus ATCC 8005 entrapped in agarose matrix supplemented with bentonite; In aq. phosphate buffer; at 60℃; for 6h;pH 7.0;Green chemistry; | Ribavirin biosynthesis was assayed using 5 × 109 colony-forming units (CFU) in 1 mL sodium phosphate buffer (30 mM, pH7.0) containing equimolar concentrations of uridine (Urd) and TCA(2.5 mM). Reactions were performed at 60C and 200 rpm in aperiod of 16 h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydride 1.) DMF, RT 2.) DMF; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With sodium hydride 1.) DMF, RT, 30 min, 2.) DMF, 3 h; Yield given. Multistep reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With transferase at 50℃; for 336h; pH6 citrate buffer; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Tris buffer; magnesium chloride In water at 37℃; for 2h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.01 g (69%) | 11 EXAMPLE 11 EXAMPLE 11 A mixture of 2.67 g of oxamohydrazide, 4.05 g of formamidine acetate and 30 ml of formamide was heated for reaction at 72° to 74° C. for 1.5 hours. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered. The thus obtained crystal was washed with 10 ml of 2-propanol and then added to a mixture of 20 ml of conc. aqueous ammonia and 80 ml of water. The resulting reaction mixture was stirred at room temperature for 10 minutes and then filtered to obtain 0.22 g of oxamide as a crystal. The filtrate was concentrated under reduced pressure to obtain 2.01 g (69%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
0.83 g (74%) | 13 EXAMPLE 13 EXAMPLE 13 A mixture of 1.03 g of oxamohydrazide, 1.04 g of formamidine acetate and 10 ml of formamide was heated for reaction on an oil bath at 150° C. for one hour. After reaction, the resulting reaction mixture was cooled to room temperature and filtered. The thus obtained crystal was washed with 10 ml of 2-propanol and then added to 30 ml of conc. aqueous ammonia. The resulting reaction mixture was stirred at room temperature for 20 minutes and then filtered to obtain 0.11 g of oxamide as a crystal. The filtrate was concentrated under reduced pressure to obtain 0.83 g (74%) of 1,2,4-triazole-3-carboxamide as a crystal, which was then recrystallized from 40 ml of water to obtain 0.60 g of a crystal as a colorless needle. The results of elemental analysis are shown below. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2.30 g (68%) | 2 EXAMPLE 2 EXAMPLE 2 A mixture of 3.09 g of oxamohydrazide, 4.69 g of formamidine acetate and 60 ml of methanol was heated for reaction under reflux for 3 hours. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered. The thus obtained crystal was added to 150 ml of water containing 2.1 g of conc. aqueous ammonia. The resulting mixture was stirred for 30 minutes and then filtered to obtain 0.05 g of oxamohydrazide as a crystal. To the filtrate thus obtained was added 2.9 ml of conc. hydrochloric acid, followed by filtration to obtain 2.30 g (68%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
0.51 g (46%) | 10 EXAMPLE 10 The filtrate was concentrated under reduced pressure to obtain 0.51 g (46%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
2.45 g (73%) | 12 EXAMPLE 12 The filtrate was concentrated under reduced pressure to obtain 2.45 g (73%) of 1,2,4-triazole-3-carboxamide as a crystal, which was then recrystallized from 150 ml of water to obtain 2.06 g of a crystal as a colorless needle. |
0.90 g (40%) | 14 EXAMPLE 14 The filtrate was concentrated under reduced pressure to obtain 0.90 g (40%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.15 g (51%) | 15 EXAMPLE 15 The filtrate was concentrated under reduced pressure to obtain 1.15 g (51%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
0.86 g (38%) | 16 EXAMPLE 16 EXAMPLE 16 A mixture of 2.06 g of oxamohydrazide, 2.08 g of formamidine acetate and 100 ml of water was stirred for reaction at room temperature for 25 days. After reaction, the resulting reaction mixture was filtered to obtain 0.86 g (38%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.89 g (56%) | 17 EXAMPLE 17 EXAMPLE 17 A mixture of 3.09 g of oxamohydrazide, 4.69 g of formamidine acetate and 60 ml of water was heated for reaction at 55°-57° C. for 3 hours. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered to obtain 1.89 g (56%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
0.59 g (53%) | 18 EXAMPLE 18 EXAMPLE 18 A mixture of 1.03 g of oxamohydrazide, 1.04 g of formamidine acetate and 50 ml of water was heated for reaction under reflux for one hour. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered to obtain 0.59 g (53%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.76 g (52%) | 19 EXAMPLE 19 EXAMPLE 19 To a mixture of 3.09 g of oxamohydrazide and 50 ml of water was added dropwise 20 ml of an aqueous solution containing 3.12 g of formamidine acetate over 53 minutes under reflux. After dropwise addition, the resulting reaction mixture was heated for reaction continuously for further 67 minutes. After reaction, the thus obtained reaction mixture was cooled to room temperature and then filtered to obtain 1.76 g (52%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
8.30 g (74%) | 20 EXAMPLE 20 EXAMPLE 20 A mixture of 10.31 g of oxamohydrazide, 15.62 g of formamidine acetate and 200 ml of water was heated for reaction under reflux for 30 minutes. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered to obtain 8.30 g (74%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
2.54 g (76%) | 21 EXAMPLE 21 EXAMPLE 21 A mixture of 3.09 g of oxamohydrazide, 6.25 g of formamidine acetate and 70 ml of water was heated for reaction under reflux for 30 minutes. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered to obtain 2.54 g (76%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.22 g (11%) | 22 EXAMPLE 22 EXAMPLE 22 To 50 ml of an aqueous solution containing 15.62 g of formamidine hydrochloride was added 150 ml of a 1N aqueous sodium hydroxide solution under ice-cooling. To the resulting solution was added 10.31 g of oxamohydrazide and then the thus obtained mixture was heated for reaction under reflux for 30 minutes. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered to obtain 1.22 g (11%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
2.51 g (22%) | 22 EXAMPLE 22 To the filtrate was added 70 ml of 1N hydrochloric acid, followed by filtration to obtain further 2.51 g (22%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.6 g (48%) | 23 EXAMPLE 23 EXAMPLE 23 A mixture of 3.09 g of oxamohydrazide, 2.42 g of formamidine hydrochloride and 70 ml of water was heated for reaction under reflux for 30 minutes. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered. The thus obtained crystal was added to a mixture of 4.80 g of conc. aqueous ammonia and 100 ml of water. The mixture thus obtained was stirred at room temperature for one hour and then filtered to obtain 0.52 g of oxamohydrazide as a crystal. To the filtrate was added 6.5 ml of conc. hydrochloric acid, followed by filtration to obtain 1.6 g (48%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.88 g (56%) | 24 EXAMPLE 24 EXAMPLE 24 A mixture of 3.09 g of oxamohydrazide, 3.63 g of formamidine hydrochloride and 70 ml of water was heated for reaction under reflux for 30 minutes. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered. The thus obtained crystal was added to a mixture of 5 g of conc. aqueous ammonia and 100 ml of water. The resulting mixture was stirred at room temperature for one hour and then filtered to remove the crystal of oxamohydrazide. To the filtrate was added 6.9 ml of conc. hydrochloric acid, followed by filtration to obtain 1.88 g (56%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
2.55 g (76%) | 3 EXAMPLE 3 EXAMPLE 3 A mixture of 3.09 g of oxamohydrazide, 3.63 g of formamidine hydrochloride and 70 ml of methanol was heated for reaction under reflux for 39 hours. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered. The thus obtained crystal was washed with 50 ml of water to obtain 2.55 g (76%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.71 g (51%) | 4 EXAMPLE 4 EXAMPLE 4 To a mixture of 3.09 g of oxamohydrazide and 100 ml of ethanol was added 4.69 g of formamidine acetate portionwise under reflux over 35 minutes. After addition of the salt, the reaction mixture was continously heated for reaction under reflux for 2 hours and 25 minutes. The reaction was carried out, while removing the solvent by distillation and supplying ethanol in an amount corresponding to that of the solvent thus removed. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered. The thus obtained crystal was added to a mixture of 10 ml of conc. aqueous ammonia and 40 ml of water. Then the mixture was stirred for one hour at room temperature and subsequently filtered to obtain 0.84 g of oxamohydrazide as a crystal. The filtrate was concentrated under reduced pressure to obtain 1.71 g (51%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
0.69 g (62%) | 7 EXAMPLE 7 The filtrate was concentrated under reduced pressure to obtain 0.69 g (62%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
1.49 g (44%) | 8 EXAMPLE 8 To the filtrate was added 3 ml of conc. hydrochloric acid, followed by filtration, to obtain 1.49 g (44%) of 1,2,4-triazole-3-carboxamide as a crystal. | |
0.63 g (56%) | 9 EXAMPLE 9 EXAMPLE 9 A mixture of 1.03 g of oxamohydrazide, 1.04 g of formamidine acetate, 40 ml of 1-butanol and 10 ml of water was heated for reaction under reflux for one hour. After reaction, the resulting reaction mixture was cooled to room temperature and then filtered to obtain 0.63 g (56%) of 1,2,4-triazole-3-carboxamide as a crystal. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2 Preparation of 1(and 2 and 4)-Butyryl-s-triazole-3-carboxamide EXAMPLE 2 Preparation of 1(and 2 and 4)-Butyryl-s-triazole-3-carboxamide A suspension of 2 g. of 1,2,4-triazole-3-carboxamide and 7.5 g. of butyric anhydride is placed in an oil bath preheated to 155°-160° C. and heated at this temperature for 30 minutes. The residue is triturated with diethyl ether and returned to the oil bath with an additional 7.5 g. of butyric anhydride and heated for 30 minutes. The reaction mixture is allowed to cool. The solid which forms is triturated with diethyl ether and collected yielding 2.6 g. of colorless solid. The product is recrystallized from dry acetonitrile yielding 0.6 g. of colorless solid, m.p. 186°-188° C. (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
2 Preparation of 1(or 2 or 4)-(Methylsulfonyl)-s-triazole-3-carboxamide EXAMPLE 2 Preparation of 1(or 2 or 4)-(Methylsulfonyl)-s-triazole-3-carboxamide A mixture of 2.0 g. of 1,2,4-triazole-3-carboxamide and 5.0 g. of methane sulfonic acid anhydride is inserted into an oil bath preheated to about 150° C. and kept at this temperature for 30 minutes. The liquid product obtained is allowed to cool for 10 minutes then triturated with ether to give a thick opaque gum. This is then triturated with dry acetonitrile to obtain a colorless solid which is collected, washed with additional acetonitrile and dried in vacuo for 4 hours, m.p. 172°-180° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In diethyl ether | 10 Preparation of 1(and 2 and 4)-Pivaloyl-s-triazole-3-carboxamide EXAMPLE 10 Preparation of 1(and 2 and 4)-Pivaloyl-s-triazole-3-carboxamide To a cooled, stirred mixture of 3 g. of 1,2,4-triazole-3-carboxamide and 3.4 g. of pivaloyl chloride in 125 ml. of anhydrous diethyl ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred at room temperature for 24 hours. The off-white solid is collected by filtration and washed thoroughly with diethyl ether and then cold water. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine | 4 Preparation of 1(or 2 or 4)-p-Tolylsulfonyl-s-triazole-3-carboxamide EXAMPLE 4 Preparation of 1(or 2 or 4)-p-Tolylsulfonyl-s-triazole-3-carboxamide To a cooled, stirred mixture of 3.0 g. of 1,2,4-triazole- 3-carboxamide and 5.1 g. of tosyl chloride in 125 ml. of anhydrous ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred at room temperature for 23 hours. The heterogeneous mixture is filtered and washed successively with ether, cold water and then ether and dried in vacuo for 4.5 hours yielding a crude colorless solid. This solid is heated in about 50 ml. of acetonitrile and the hot mixture is filtered. The filtrate is concentrated to a smaller volume of about 20 ml. in vacuo. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In diethyl ether | 4 Preparation of 1(and 2 and 4)-Benzoyl-s-triazole-3-carboxamide EXAMPLE 4 Preparation of 1(and 2 and 4)-Benzoyl-s-triazole-3-carboxamide To a cooled, stirred mixture of 3 g. of 1,2,4-triazole-3-carboxamide and 4 g. of benzoyl chloride in 125 ml. of anhydrous diethyl ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred at room temperature for 18 hours. The heterogeneous mixture is filtered and washed successively with diethyl ether, cold water and then diethyl ether and dried in vacuo for 4 hours yielding 4 g. of colorless solid. This solid is extracted with hot, dry acetonitrile and cooled yielding a solid product which is collected, washed with acetonitrile and dried in vacuo, yielding 1 g. of product, m.p. 174°-178° C. (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In diethyl ether | 6 Preparation of 1(and 2 and 4)-Adamantylcarbonyl-s-triazole-3-carboxamide EXAMPLE 6 Preparation of 1(and 2 and 4)-Adamantylcarbonyl-s-triazole-3-carboxamide To a cooled, stirred mixture of 2 g. of 1,2,4-triazole-3-carboxamide and 5.4 g. of adamantylcarbonyl chloride in 125 ml. of anhydrous diethyl ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred at room temperature for 23.5 hours. The mixture is filtered and the solid is washed successively with diethyl ether, cold water, diethyl ether and dried in vacuo for 3 hours yielding 4.5 g. of colorless solid. This solid is extracted with hot dry acetonitrile, cooled and washed with acetonitrile yielding 0.4 g. of colorless crystals. The remaining 3.5 g. of acetonitrile insoluble solid is further extracted with acetonitrile, yielding an additional 0.6 g. of product, m.p. 213°-216° C. (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In diethyl ether | 9 Preparation of 1(and 2 and 4)-Palmitoyl-s-triazole-3-carboxamide EXAMPLE 9 Preparation of 1(and 2 and 4)-Palmitoyl-s-triazole-3-carboxamide To a cooled, stirred mixture of 3 g. of 1,2,4-triazole-3-carboxamide and 7.4 g. of palmitoyl chloride in 125 ml. of anhydrous diethyl ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred. at room temperature for 24 hours. The mixture is filtered and the solid is washed successively with diethyl ether, cold water, diethyl ether and then dried in vacuo for 4 hours. The solid is extracted with hot dry acetonitrile and cooled yielding a colorless solid. The solid is redissolved by heating the mixture and allowed to recrystallize from the clear, colorless solution. The product is collected, washed with acetonitrile and dried in vacuo for 3 hours, yielding 0.75 g., m.p. 145°-160° C. (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In acetonitrile | 3 Preparation of 1(or 2 or 4)-(p-Bromophenylsulfonyl)-s-triazole-3-carboxamide EXAMPLE 3 Preparation of 1(or 2 or 4)-(p-Bromophenylsulfonyl)-s-triazole-3-carboxamide To a cooled, stirred mixture of 3.0 g. of 1,2,4-triazole-3-carboxamide and 6.9 g. of bromobenzenesulfonyl chloride in 125 ml. of anhydrous ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred at room temperature for 23 hours. The heterogeneous mixture is filtered and washed successively with ether, cold water and then ether and dried in vacuo at room temperature for 7 hours, to obtain a crude colorless solid. This material is heated in about 50 ml. of dry acetonitrile and the hot mixture is filtered. The pale yellow filtrate is concentrated to about 10 ml. by water pump evacuation. The colorless solid which separates is collected and washed with acetonitrile then dried in vacuo overnight. To remove final, very minute impurities, the product obtained is then thoroughly washed with water, filtered and dried in vacuo overnight, m.p. 130°-136° C. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In diethyl ether | 7 Preparation of 1(and 2 and 4)-Salicyloyl-s-triazole-3-carboxamide EXAMPLE 7 Preparation of 1(and 2 and 4)-Salicyloyl-s-triazole-3-carboxamide To a cooled, stirred mixture of 2 g. of 1,2,4-triazole-3-carboxamide and 5.4 g. salicyloyl chloride in 125 ml. of anhydrous diethyl ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred at room temperature for 22 hours. The mixture is filtered and the solid is collected and washed successively with diethyl ether, cold water, diethyl ether and dried in vacuo for 4 hours. The solid is extracted with hot, dry acetonitrile. The filtrate is reduced to about half volume by evaporation in vacuo over a warm water bath and filtered to separate a small amount of solid which separates for 2 hours. Further evaporation of the resulting filtrate to a very small volume results in the separation of a solid which is collected, washed with acetonitrile and dried yielding 210 m.p. 125°-135° C. (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With triethylamine In diethyl ether; acetonitrile | 3 Preparation of 1(and 2 and 4)-Heptanoyl-s-triazole-3-carboxamide EXAMPLE 3 Preparation of 1(and 2 and 4)-Heptanoyl-s-triazole-3-carboxamide To a cooled, stirred mixture of 3 g. of 1,2,4-triazole-3-carboxamide and 4 g. of heptanoic anhydride in 125 ml. of anhydrous diethyl ether is added rapidly 2.75 g. of triethylamine. The cooling bath is removed and the mixture is stirred at room temperature for 17.5 hours. The heterogeneous mixture is filtered, washed with diethyl ether, cold water and then diethyl ether, dried for about 15 minutes and then dried in vacuo yielding 4 g. of colorless solid. The solid is extracted in hot dry acetonitrile and on cooling to room temperature the product is collected, washed with acetonitrile and dried in vacuo, yielding 0.4 g. of colorless crystals, m.p. 184°-187° C. (dec.). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With acetic anhydride | I Preparation of 1(and 2 and 4)-Acetyl-s-triazole-3-carboxamide EXAMPLE I Preparation of 1(and 2 and 4)-Acetyl-s-triazole-3-carboxamide A mixture of 0.2 g. of 1,2,4-triazole-3-carboxamide and 0.5 ml. of acetic anhydride is heated on an oil bath at a temperature of 150° C. for 20 minutes. The wet solid mass is triturated with diethyl ether and collected and washed with diethyl ether yielding 0.2 g. of colorless solid. This solid is recrystallized from acetonitrile giving a colorless solid, m.p. 212°-215° C. (dec). |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
19 % Chromat. | With 2-hydroxyethanethiol; manganese(ll) chloride In various solvent(s) at 45℃; for 72h; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With potassium hydroxide; Bacillus stearothermophilus pyrimidine nucleoside phosphorylase; tris hydrochloride In water at 37℃; aq. buffer; Enzymatic reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
91.9% | With trifluoroacetic anhydride In 1,4-dioxane; pyridine at -1.3 - 25℃; for 72h; Inert atmosphere; | 4 In a 500 ml jacketed flask equipped with a mechanical stirrer, a temp probe, a circulation bath and a positive nitrogen atmosphere set up was placed with 1,2,4-triazole-3-carboxamide 25.3 gm (0.112 mole), 1,4-dioxane 225 gm, and pyridine 72.8 gm (0.92 mole). The mixture was chilled to -6.8° C. Trifluoroacetic anhydride 107.1 gm (0.51 mole) was added dropwise at -1.3 to -6.8° C. in 10 min. Then the mixture was warmed to ambient temperature and stirred for 30 min. Without work up, a sample was taken for HPLC analysis. The chromatogram showed that the product contained 93% 3-CNT and 0.2% 3-CAT. |
72% | With pyridine; acetic anhydride In 1,4-dioxane at -5℃; for 0.166667h; | |
60% | With pyridine; trifluoroacetic anhydride In 1,4-dioxane at 0 - 20℃; for 0.666667h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
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68% | With 2,6-dimethylpyridine In 1,2-dichloro-ethane at 50℃; for 4h; Inert atmosphere; | 1.1 Preparation of N-(triethvlsilvl)-1H-1,2,4-triazole-3-carboxamide (13) A stirred mixture of 1H-1,2,4-triazole-3-carboxamide (12, 500 mg, 4.46 mmol) in 1,2-dichloroethane (4.46 mL) was treated at room temperature with 2,6-lutidine (2.08 mL, 17.84 mmol) and triethylsilyl trifluoromethanesulfonate (3.03 mL, 13.38 mmol) and heated under a nitrogen atmosphere at 50 °C. After 4 hours of heating the reaction solution was allowed to cool to room temperature before being diluted with dichloromethane (25 mL), washed with water (25 mL), 0.5M hydrochloric acid (25 mL), and water (25 mL), dried over MgSO4, filtered, and evaporated to solid. The solid was flash chromatographed (silica gel, 10-65% ethyl acetate:hexane) to give the title compound as a white solid (683 mg, 3.02 mmol, 68% yield). 1H NMR (CDCl3, 500 MHz, ppm) 8.63 (s, 1H, triazole H-5), 6.77 (s, 1H, NH), 1.03 (t, J = 8 Hz, 9H, CH3), 0.89 (q, J = 8Hz, 6H, CH2). LC/MS m/z (positive ion scan) M+l = 227.20. |
With 2,6-dimethylpyridine In 1,2-dichloro-ethane at 50℃; for 4h; Inert atmosphere; | 20 PREPARATION 20 o CF3SO3Si(CH2CH3)3 0^Nv Jl 2,6-lutdine ^Nv Jl f /T NH2 *- f /r VSi(CH2CH3)3HN-N HN-N H1 ,2-dichloroethane500C N-(triethylsilyl)-7H-l,2,4-triazole-3-carboxamideA stirred mixture of l//-l,2,4-triazole-3-carboxamide (500 mg, 4.46 mmol) in 1,2-dichloroethane (4.46 mL) treated at room temperature with 2,6-lutidine (2.08 mL, 17.84 mmol) and triethylsilyl trifluoromethanesulfonate (3.03 mL, 13.38 mmol) and heated under a nitrogen atmosphere at 5O0C. After 4 hours of heating the reaction solution allowed to cool to room temperature and diluted with dichloromethane (25 mL), washed with water (25 mL), 0.5M hydrochloric acid (25 mL), water (25 mL), dried over MgSO4, filtered, and evaporated to solid. The solid was flash chromatographed (silica gel, 10-65% ethyl acetate:hexane) to give the product as a white solid (683 mg).1H NMR (CDCl3, 500MHz, ppm) 0.89 (q, J=8Hz, 6H, CH2), 1.03 (t, j=8 Hz, 9H, CH3), 6.77 (s, IH, NH), 8.63 (s, IH, triazole H-5).LC/MS m/z (positive ion scan) M+l= 227.20 | |
With 2,6-dimethylpyridine In 1,2-dichloro-ethane at 20 - 50℃; for 4h; Inert atmosphere; | 20 A stirred mixture of 1H-1,2,4-triazole-3-carboxamide (500 mg, 4.46 mmol) in 1,2-dichloroethane (4.46 mL) treated at room temperature with 2,6-lutidine (2.08 mL, 17.84 mmol) and triethylsilyl trifluoromethanesulfonate (3.03 mL, 13.38 mmol) and heated under a nitrogen atmosphere at 50°C. After 4 hours of heating the reaction solution allowed to cool to room temperature and diluted with dichloromethane (25 mL), washed with water (25 mL), 0.5M hydrochloric acid (25 mL), water (25 mL), dried over MgSO4, filtered, and evaporated to solid. The solid was flash chromatographed (silica gel, 10-65% ethyl acetate:hexane) to give the product as a white solid (683 mg).1H NMR (CDCl3, 500MHz, ppm) 0.89 (q, J=8Hz, 6H, CH2), 1.03 (t, J=8 Hz, 9H, CH3), 6.77 (s, 1H, NH), 8.63 (s, 1H, triazole H-5).LC/MS m/z (positive ion scan) M+l= 227.20. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
74% | With tris(dibenzylideneacetone)dipalladium(0) chloroform complex; caesium carbonate; N,N'-[(1RS,2RS)-cyclohexane-1,2-diyl]bis[2-(diphenylphosphino)benzamide] In 1,2-dichloro-ethane at 20℃; for 24h; Inert atmosphere; enantioselective reaction; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With aeromonas hydrophila CECT 4226 at 45℃; for 1h; aq. phosphate buffer; Enzymatic reaction; | |
With Geobacillus kaustophilus ATCC 8005 In aq. phosphate buffer at 60℃; Green chemistry; | Screening General procedure: Ribavirin biosynthesis was assayed using 5 × 109 colony-forming units (CFU) in 1 mL sodium phosphate buffer (30 mM, pH7.0) containing equimolar concentrations of uridine (Urd) and TCA(2.5 mM). Reactions were performed at 60C and 200 rpm in aperiod of 16 h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With caesium carbonate In N,N-dimethyl-formamide at 20 - 70℃; for 14h; Inert atmosphere; | 4.1.17 N1-Crotyl-1,2,4-triazole-N,N-bis-Boc-carboxamide (15) To a solution of 1,2,4-triazole-3-carboxamide 15 (224.5mg, 2.0mmol, 1.0equiv.) in dry DMF (6mL) was added Cs2CO3 (716.8mg, 2.2mmol, 1.1equiv.) and crotyl bromide (270.0mg, 2.2mmol, 1.1equiv.) and the reaction solution was stirred at room temperature under an argon atmosphere for 2h and then warmed at 70°C for 12h. After concentration to dryness in vacuo, the residue was subjected to silica gel chromatography with CH2Cl2-MeOH (5:1) and employed in the next step without further purification. The residue (330mg) was suspended in THF (10mL), DMAP (44mg, 0.2mmol, 0.1equiv.) and Boc2O (1.31g, 6.0mmol, 3.0equiv.) were added under an argon atmosphere. The solution was stirred for 20h at room temperature and then the mixture was diluted with EtOAc and then extracted with EtOAc. The combined organic layer was washed with brine, dried over MgSO4, and concentrated in vacuo. The residue was purified by silica gel column chromatography eluting with petroleum ether-EtOAc (4:1) to give a mixture of Z (minor)/E (major) N1-crotyl-1,2,4-triazole-3-bis-Boc-carboxamide 19 (248.0mg, 34%) as a colorless oil. 1H NMR (400MHz, CDCl3) δ 8.09 (s, 1H), 5.88-5.74 (m, 1H), 5.72-5.63 (m, 1H), 4.82 (d, J=7.1Hz, 2H, CH2minor), 4.71 (d, J=6.6Hz, 2H, CH2major), 1.71 (dd, J=6.5, 1.3Hz, 3H, CH3minor), 1.67 (dd, J=6.5, 1.3Hz, 3H, CH3major), 1.36 (s, 18H). 13C NMR (100MHz, CDCl3) δ 160.6, 157.1, 149.7, 144.0, 133.4, 131.8, 123.3, 122.0, 84.5, 52.6, 47.1, 27.7, 17.8, 13.2. HRMS (ESI): m/z [M+H]+ calcd for C17H27N4O5: 367.19775, found: 367.19759. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With Geobacillus kaustophilus ATCC 8005 In aq. phosphate buffer at 60℃; Green chemistry; | Screening General procedure: Ribavirin biosynthesis was assayed using 5 × 109 colony-forming units (CFU) in 1 mL sodium phosphate buffer (30 mM, pH7.0) containing equimolar concentrations of uridine (Urd) and TCA(2.5 mM). Reactions were performed at 60C and 200 rpm in aperiod of 16 h. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
42% | With caesium carbonate In N,N-dimethyl-formamide at 20℃; for 16h; Inert atmosphere; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
78.2% | Stage #1: ethyl formimidate hydrochloride With sodium ethanolate; formamide at 20℃; for 0.166667h; Stage #2: oxalamic acid hydrazide at 130℃; for 10h; | 1-8 Example 3 Add to a 250 mL three-necked flask Methylenimine ethyl ester hydrochloride (34.5 g, 0.315 mol) and 100 mL of formamide, Sodium ethoxide (21.4 g, 0.315 mol) was added with stirring at room temperature and stirred for 10 min. The oxalylhydrazide (10.8 g, 0.105 mol) was added, and the reaction was carried out by heating to 130 ° C for 10 hours, and the reaction pressure was 10 MPa. The liquid catalyzed detection of the oxalyl hydrazide was completed completely, and the reaction was stopped. At room temperature, the precipitated solid was suction filtered, washed with water, dried. A white solid 9.2 g was obtained in a yield of 78.2%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
70% | With hydrazine hydrochloride; acetic acid In i-Amyl alcohol at 130℃; for 10h; | 2 Example 2 Add oxalic acid amide (15.0 g, 0.17 mol) to a 250 mL three-neck bottle.Add 100 mL of isoamyl alcohol and add N,N-dimethylacetal at room temperature.(20.2 g, 0.17 mol), heated to 80 ° C for 8 hours.TLC was used to detect complete conversion of N,N-dimethylformal.To the reaction mixture was added guanidine hydrochloride (17.5 g, 0.17 mol)And acetic acid (20.4g, 0.340mol),The temperature was raised to 130 ° C and refluxed for 10 hours.The reaction was completed by TLC. Lower the temperature to room temperature,The precipitated solid is suction filtered and suspended in water.Sodium hydroxide was added to adjust the pH of the aqueous phase to neutral.The resulting solid is filtered,Washed with water and dried to give a white solid, 13.3 g.Yield 70%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
58% | Stage #1: 1,2,4-triazole-3-carboxamide With potassium 2-methylbutan-2-olate In N,N-dimethyl-formamide; toluene at 60℃; for 0.25h; Stage #2: 2-methylenequinuclidin-3-one In N,N-dimethyl-formamide; toluene at 60℃; for 1h; | 32 Example 32: Synthesis of 1-((3-oxoquinuclidin-2-yl)methyl)-1 /-/-1 ,2.4-triazole- 3-carboxamide Potassium tert- pentoxide (1.7 M in toluene, 430 mI_, 0.73 mmol) was added to a stirring solution of 1 /-/-1 ,2,4-triazole-3-carboxamide (89.88 mg, 0.802 mmol) in DMF (2.5 ml_) at room temperature. The mixture was heated to 60°C for 15 minutes followed by addition of 2-methylenequinuclidin-3-one (100 mg, 0.729 mmol). The reaction mixture was stirred at 60°C for 1 hour and then cooled in an ice/water bath and the reaction was quenched with 4M HCI in dioxane (182 mI_, 0.73 mmol). The solvent was removed in vacuo and the residue was purified by preparative HPLC (XBridge C18 19x50mm; 50 mM NH4HC03/MeCN; 99:1 to 9:1 ) to give the title compound (105 mg, 58%). MS ESI+ (m/z): 250 [M+H]+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With hydrogenchloride In water at 80℃; for 4h; | 5 A ribavirin intermediateSynthesis process of 1,2,4-triazole-3-carboxylic acid methyl ester,It includes the following steps: 500mL single-mouth bottle, magnetic stirring, condenser,Add 1,2,4-triazole-3-carboxamide to the reaction flask(52.1g, 0.465mol),Add 282.9g of 24% HCl/MeOH solution all at once,Warm up to the bath temperature of 80°C and reflux for reaction,Sampling HPLC central control analysis after 4h hours;After the reaction, the reaction solution was cooled to room temperature and filtered to remove inorganic salts; the reaction solution was concentrated to about 200g remaining, the concentrated mother liquor was stirred at 5°C for 1 hour to crystallize, filtered, and the filter cake was washed once with methanol; then the crude product was dried to obtain dryness The latter crude product 1,2,4-triazole-3-carboxylic acid methyl ester (Compound E) crude product (53.1 g, molar yield: 90%); after methanol recrystallization, a pure product was obtained. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
at 75 - 80℃; for 20h; | 1.3; 3.3; 4.3 S3: After the amination reaction (ammonia reaction) of step S2 ends,The hydrazine diamine reaction solution is not treated,Continue to heat up to 75-80°C and react for 20 hours.The reaction solution was cooled, crystallized, filtered, and dried to obtain ribavirin intermediate 1,2,4-triazole-3-carboxamide (compound D). The combined yield of steps S2 and S3 was 98%. |
Tags: 3641-08-5 synthesis path| 3641-08-5 SDS| 3641-08-5 COA| 3641-08-5 purity| 3641-08-5 application| 3641-08-5 NMR| 3641-08-5 COA| 3641-08-5 structure
[ 63666-11-5 ]
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[ 1195596-30-5 ]
(1H-1,2,4-triazol-5-yl)methanol hydrochloride
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[ 815588-93-3 ]
1-Methyl-1H-1,2,4-triazole-5-carboxylic acid
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[ 3641-10-9 ]
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[ 63666-11-5 ]
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[ 40253-47-2 ]
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