Purity | Size | Price | VIP Price | USA Stock *0-1 Day | Global Stock *5-7 Days | Quantity | |||||
{[ item.p_purity ]} | {[ item.pr_size ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} |
{[ getRatePrice(item.pr_usd, 1,1) ]} | Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]} | {[ item.pr_usastock ]} | Inquiry - | {[ item.pr_chinastock ]} | Inquiry - |
* Storage: {[proInfo.prStorage]}
CAS No. : | 57031-66-0 | MDL No. : | MFCD13191558 |
Formula : | C5H7N3O2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NKPPQSVPTZHGMA-UHFFFAOYSA-N |
M.W : | 141.13 | Pubchem ID : | 19778899 |
Synonyms : |
|
Num. heavy atoms : | 10 |
Num. arom. heavy atoms : | 5 |
Fraction Csp3 : | 0.4 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 32.56 |
TPSA : | 57.01 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) : | -7.03 cm/s |
Log Po/w (iLOGP) : | 1.36 |
Log Po/w (XLOGP3) : | 0.19 |
Log Po/w (WLOGP) : | -0.4 |
Log Po/w (MLOGP) : | -0.42 |
Log Po/w (SILICOS-IT) : | -0.26 |
Consensus Log Po/w : | 0.1 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.07 |
Solubility : | 11.9 mg/ml ; 0.0846 mol/l |
Class : | Very soluble |
Log S (Ali) : | -0.95 |
Solubility : | 16.0 mg/ml ; 0.113 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -0.47 |
Solubility : | 47.3 mg/ml ; 0.335 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.89 |
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 |
---|---|---|
34% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere Stage #2: at 20℃; |
1003101 Step A: Preparation of methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate: To a stirred suspension of Nail (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl 1H-1,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mE) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) mlz = 142.1 (M+H). |
34% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere Stage #2: at 20℃; |
[00430] Step A: Preparation of methyl l-methyl-lH-L2,4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3: 1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H). |
34% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere Stage #2: at 20℃; |
[00614] Step A: Preparation of methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl 1H-1,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mE) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H). |
34% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere Stage #2: at 20℃; |
Intermediate 151 1 '-(2-methoxyethyl)-l -phenyl-lH.l 'H-r3,4'-bipyrazoll-5-amine [00545] Step A: Preparation of methyl l-methyl-lH-L2.4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3: 1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H). |
34% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Stage #2: at 20℃; |
To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H). |
34% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere Stage #2: at 20℃; |
1007431 Step A: Preparation of methyl 1-methyl-1H-1,2,4-triazole-3-carboxylate: To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl 1H-1,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) mlz = 142.1 (M+H). |
34% | Stage #1: With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 1 h; Inert atmosphere Stage #2: at 0 - 20℃; Inert atmosphere |
To a stirred suspension of NaH (60percent oil dispersion, 0.346 g, 8.66 mmol) in DMF (20 mL) was added dropwise a solution of methyl lH-l,2,4-triazole-3-carboxylate (1.00 g, 7.87 mmol) in DMF (20 mL) at 0 °C under nitrogen. The reaction mixture was stirred at 0 °C for 1 hour. Mel (0.982 mL, 15.7 mmol) was added dropwise. The reaction mixture was stirred at ambient temperature overnight. The reaction was poured into cold water and extracted with EtOAc. The combined organic layers were washed with brine, dried and concentrated. The residue was purified by column chromatography (3:1 hexanes/EtOAc) to give the title compound (0.380 g, 34percent yield) as a white solid. MS (apci) m/z = 142.1 (M+H). |
[ 102139-12-8 ]
Ethyl 1-methyl-1H-1,2,4-triazole-3-carboxylate
Similarity: 0.96
[ 57031-65-9 ]
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
Similarity: 0.90
[ 1358573-94-0 ]
Methyl 5-bromo-1-methyl-1H-1,2,4-triazole-3-carboxylate
Similarity: 0.80
[ 4928-88-5 ]
Methyl 1H-1,2,4-triazole-3-carboxylate
Similarity: 0.79
[ 31100-31-9 ]
Methyl 3-methyl-1H-1,2,4-triazole-5-carboxylate
Similarity: 0.78
[ 102139-12-8 ]
Ethyl 1-methyl-1H-1,2,4-triazole-3-carboxylate
Similarity: 0.96
[ 815588-82-0 ]
1-Methyl-1H-1,2,4-triazole-3-carboxylic acid
Similarity: 0.91
[ 57031-65-9 ]
Methyl 1-methyl-1H-1,2,4-triazole-5-carboxylate
Similarity: 0.90
[ 815588-93-3 ]
1-Methyl-1H-1,2,4-triazole-5-carboxylic acid
Similarity: 0.81
[ 1358573-94-0 ]
Methyl 5-bromo-1-methyl-1H-1,2,4-triazole-3-carboxylate
Similarity: 0.80