[ CAS No. 49607-51-4 ] {[proInfo.proName]}

Name: 49607-51-4|1-Methyl-1H-1,2,4-triazol-3-amine|97%
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SKU: A158973
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Quality Control of [ 49607-51-4 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

Alternatived Products of [ 49607-51-4 ]

Product Details of [ 49607-51-4 ]

CAS No. :	49607-51-4	MDL No. :	MFCD02853162
Formula :	C₃H₆N₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CNSCXLZIKKHZND-UHFFFAOYSA-N
M.W :	98.11	Pubchem ID :	566503
Synonyms :

Calculated chemistry of [ 49607-51-4 ]

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	25.69
TPSA :	56.73 Å²

Pharmacokinetics

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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.6
Log Po/w (XLOGP3) :	-1.19
Log Po/w (WLOGP) :	-0.59
Log Po/w (MLOGP) :	-0.76
Log Po/w (SILICOS-IT) :	-0.54
Consensus Log Po/w :	-0.5

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.23
Solubility :	58.2 mg/ml ; 0.593 mol/l
Class :	Very soluble
Log S (Ali) :	0.49
Solubility :	305.0 mg/ml ; 3.11 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	0.02
Solubility :	102.0 mg/ml ; 1.04 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.69

Safety of [ 49607-51-4 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 49607-51-4 ]

* 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.

Upstream synthesis route of [ 49607-51-4 ]
Downstream synthetic route of [ 49607-51-4 ]

[ 49607-51-4 ] Synthesis Path-Upstream 1~1

1
[ 26621-45-4 ]
[ 49607-51-4 ]

Yield	Reaction Conditions	Operation in experiment
99%	With hydrazine In methanol for 1.5 h; Heating / reflux	EXAMPLE H; 1-Methyl-1H-[1,2,4]triazol-3-ylamine; Methyl-3-nitro-1H-1,2,4-triazole (synthesized as desribed in R. W. Middleton et al, Synthesis 1984, 740-3) (613 mg, 4.8 mmol) was dissolved in 6 ml methanol. Palladium on charcoal (10percent, 51 mg) and hydrazine monohydrate (543 mg, 11 mmol) were added. The reaction mixture was refluxed for 1.5 h. Palladium on charcoal was filtered off and washed with methanol. The solvent was evaporated off to yield the title compound (469 mg, 99percent) as a white solid
92.5%	With 10% Pd/C; hydrogen In ethanol at 20℃; for 3 h;	1-methyl-3-nitro-1H-1,2,4-triazole (97 mg, 0.76 mmol) was dissolved in ethanol (5.0 mL). 10percent Palladium/carbon (10 mg) was added, stirred at room temperature under hydrogen atmosphere for 3 hours. Cerite filtration was carried out after the reaction. The solvent was distilled off to obtain title compound (a yellow solid, 69 mg, 92.5percent) .

Reference： [1] Patent: US2006/160857, 2006, A1, . Location in patent: Page/Page column 55
[2] Patent: JP5829520, 2015, B2, . Location in patent: Paragraph 0498
[3] Journal of the American Chemical Society, 2017, vol. 139, # 3, p. 1261 - 1274
[4] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 10, p. 1935 - 1940[5] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 10, p. 2145 - 2151
[6] Journal of Medicinal Chemistry, 2014, vol. 57, # 23, p. 10013 - 10030

[ 49607-51-4 ] Synthesis Path-Downstream 1~22

1
[ 51970-47-9 ]
[ 49607-51-4 ]
[ 135056-06-3 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1991,vol. 27,p. 177 - 182
Zhurnal Organicheskoi Khimii,1991,vol. 27,p. 201 - 206

2
[ 49607-51-4 ]
[ 120952-28-5 ]

Reference： [1]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 1935 - 1940
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 2145 - 2151

3
[ 26621-45-4 ]
[ 49607-51-4 ]

Yield	Reaction Conditions	Operation in experiment
99%	With hydrazine;palladium 10% on activated carbon; In methanol; for 1.5h;Heating / reflux;	EXAMPLE H; 1-Methyl-1H-[1,2,4]triazol-3-ylamine; Methyl-3-nitro-1H-1,2,4-triazole (synthesized as desribed in R. W. Middleton et al, Synthesis 1984, 740-3) (613 mg, 4.8 mmol) was dissolved in 6 ml methanol. Palladium on charcoal (10%, 51 mg) and hydrazine monohydrate (543 mg, 11 mmol) were added. The reaction mixture was refluxed for 1.5 h. Palladium on charcoal was filtered off and washed with methanol. The solvent was evaporated off to yield the title compound (469 mg, 99%) as a white solid
92.5%	With 10 % Pd/C; hydrogen; In ethanol; at 20℃; for 3h;	1-methyl-3-nitro-1H-1,2,4-triazole (97 mg, 0.76 mmol) was dissolved in ethanol (5.0 mL). 10% Palladium/carbon (10 mg) was added, stirred at room temperature under hydrogen atmosphere for 3 hours. Cerite filtration was carried out after the reaction. The solvent was distilled off to obtain title compound (a yellow solid, 69 mg, 92.5%) .

Reference： [1]Patent: US2006/160857,2006,A1 .Location in patent: Page/Page column 55
[2]Patent: JP5829520,2015,B2 .Location in patent: Paragraph 0498
[3]Journal of the American Chemical Society,2017,vol. 139,p. 1261 - 1274
[4]Journal of Organic Chemistry USSR (English Translation),1988,vol. 24,p. 1935 - 1940
Zhurnal Organicheskoi Khimii,1988,vol. 24,p. 2145 - 2151
[5]Journal of Medicinal Chemistry,2014,vol. 57,p. 10013 - 10030

4
[ 49607-51-4 ]
[ 91-66-7 ]
Diethyl-[4-(1-methyl-1H-[1,2,4]triazol-3-ylazo)-phenyl]-amine [ No CAS ]

Reference： [1]Journal of Chemical Research, Miniprint,1980,p. 2476 - 2487

6
[ 1003846-82-9 ]
[ 49607-51-4 ]
C₁₆H₂₉N₅O₂ [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
52%		33). Synthesis of 4-[(3,5-bis-trifluoromethyl-benzoyl)-(1-methyl-1H-{1;2.4]triazol-3-y.)- amino]-2,6-diethyl-piperidine-1-carboxylic acid isopropyl ester; <n="190"/>To a solution of 2,6-diethyl-4-oxo-piperidine-1-carboxylic acid isopropyl ester (1 mmol, 240 mg), 1-methyl-1H-[1 ,2,4]triazol-3-ylamine (2 mmol, 200 mg) and acetic acid (2 mmol, 114 uL) in dichloroethane (2 mL) is added sodium triacetoxyborohydride (2 mmol, 424 mg) at room temperature and stirred for 15 hours. The reaction is quenched by addition of saturated aq. sodium hydrogen carbonate. The mixture is extracted with dichloromethane and the combined organic layer is concentrated under reduced pressure. The obtained residue is purified by silica gel column chromatography (eluent: DCM / MeOH) to give 2,6- diethyl-4-(1 -methyl- 1H-[1 ,2,4}triazol-3-ylamino)-piperidine-1-carboxylic acid isopropyl ester (168 mg, 52percent); ESI-MS m/z: 324 [M+1]\\ Retention time 2.06 min (condition A).

Reference： [1]Patent: WO2008/9435,2008,A1 .Location in patent: Page/Page column 187-188

Yield	Reaction Conditions	Operation in experiment
17%		EXAMPLE 5 3-[2-(Dimethylamino)ethyl]-5-[(1-methyl -1,2,4-triazol-3-yl) aminomethyl]-1H-indole. Oxalate The title compound free base was prepared in 17percent isolated yield from Intermediate I and 3-amino-1-methyl-1,2,4-triazole (Bull. Soc. Chim. Fr., 1973, 1849) using a similar method to that described for Example 4. The oxalate salt was prepared and recrystallized from methanol; mp 185° C.; deltaH (360 MHz, D2 O)8.09 (1H, s, Ar--H), 7.62 (1H, s, Ar--H), 7.49 (1H, d, J=8.3 Hz, Ar--H), 7.53 (1H, s, At--H), 7.26 (1H, dd, J=8.3 and 1.4 Hz, Ar--H), 4.49 (2H, s, Ar--CH2 --N), 3.71 (3H, s, --NMe), 3.47 (2H, t, J=7.4 Hz, --CH2 --), 3.22 (2H, t, J=7.4 Hz, --CH2 --), 2.90 (6H, s, --NMe2); m/z (EI) 298 (M+). (Found: C, 55.30; H, 6.22; N, 21.23. C16 H21 N6 1.0C2 H2 O4 0.2H2 O requires: C, 55.29; H, 6.03; N, 21.49percent).

8
[ 1295542-30-1 ]
[ 49607-51-4 ]
[ 1295541-98-8 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2011,vol. 21,p. 1621 - 1625

9
[ 76167-48-1 ]
[ 49607-51-4 ]
[ 1276617-41-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry Letters,2013,vol. 23,p. 5779 - 5785

10
[ 1267993-72-5 ]
[ 49607-51-4 ]
[ 1267993-18-9 ]

Yield	Reaction Conditions	Operation in experiment
65.8%	In N,N-dimethyl-formamide; at 80℃;	4-chloro-7-isothiocyanate-7-de (acetamide)colchicine (54 mg, 0.12 mmol) was dissolved in DMF (1 mL). <strong>[49607-51-4]3-amino-1-methyl-1H-1,2,4-triazole</strong> (15 mg, 0.12x1.2mmol) was added, and stirred at 80 degrees C overnight. The solvent was distilled off after the reaction. Chloroform was added and washed with saturated sodium bicarbonate solution, dried with magnesium sulfate and the solvent was distilled off. The obtained residue was purified by silica gel column chromatography (Biotage Isolera One, SANP 25 g, chloroform/methanol) to obtain title compound (a yellow solid, 42 mg, 65.8percent) .

Reference： [1]MedChemComm,2014,vol. 5,p. 452 - 458
[2]Patent: JP5829520,2015,B2 .Location in patent: Paragraph 0499

11
3-(4-nitro-1H-pyrazol-1-yl)benzoic acid [ No CAS ]
[ 49607-51-4 ]
C₁₃H₁₁N₇O₃ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 10013 - 10030

12
[ 32315-10-9 ]
(4S)-7-(2-methylpyridin-4-yl)-2,3,4,5-tetrahydro-1,4-methanopyrido[2,3-b][1,4]diazepine [ No CAS ]
[ 49607-51-4 ]
(9S)-N-(1-methyl-1H-1,2,4-triazol-3-yl)-5-(2-methylpyridin-4-yl)-1,6,8-triazatricyclo[7.2.1.0^2,7]dodeca-2⁽⁷⁾,3,5-triene-8-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28.4%		Triphosgene (0.588 g, 1.982 mmol) was added to a stirred solution of (4S)-7-(2- methylpyridin-4-yl)-2,3,4,5-tetrahydro-l,4-methanopyrido[2,3-b][l,4]diazepine (0.5g, 1.982 mmol) in tetrahydrofuran (20 mL) at 0 C and stirred for 30min. Triethylamine (0.829 mL, 5.94 mmol) and 1 -methyl- lH-l,2,4-triazol-3 -amine (0.486 g, 4.95 mmol) was added at 0 C. The reaction mixture was stirred for 48h at 70 C. The reaction mixture was cooled to 28 C, and was partitioned between water (50 mL) and DCM (50 mL). The separated organic layer was washed with water and brine. The organic layer was dried over anhydrous Na2SC"4, filtered and filtrate was evaporated to afford crude yellow solid (TLC eluent: 10% MeOH in EtOAc: Rr0.3; UV active). The crude compound was purified by (100-200 mesh) silica gel and was eluting with 5% MeOH in ethyl acetate to afford (4S)-N-(1 -methyl- H- 1 ,2,4-triazol-3 -yl)-7-(2-methylpyridin-4-yl)-3,4-dihydro- 1 ,4- methanopyrido[2,3-6][l,4]diazepine-5(2H)-car-boxamide (0.215g, 0.563 mmol, 28.4 % yield) as light yellow solid, LCMS (m/z): 377.28 [M+H]+.1H NMR (400 MHz, DMSO-i): delta 13.44 (s, 1H), 8.55 (d, J = 5.2 Hz, 1H), 8.36 (s, 1H), 7.96 (s, 1H), 7.86 - 7.61 (m, 3H), 5.44 (dd, J = 5.8, 3.0 Hz, 1H), 3.83 (s, 3H), 3.27 (d, J = 30.5 Hz, 3H), 2.95 (dd, J= 12.0, 3.2 Hz, 1H), 2.59 (s, 3H), 2.23 (ddt, J= 16.9, 9.7, 4.4 Hz, 1H), 1.91 (dt, J= 14.7, 7.4 Hz, 1H).

Reference： [1]Patent: WO2016/79709,2016,A1 .Location in patent: Page/Page column 436

13
[ 32315-10-9 ]
(4S)-7-(2-methylpyridin-4-yl)-2,3,4,5-tetrahydro-1,4-methanopyrido[2,3-b][1,4]diazepine [ No CAS ]
[ 49607-51-4 ]
(4S)-N-(1-methyl-1H-1,2,4-triazol-3-yl)-7-(2-methylpyridin-4-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-carboxamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28.4%		Triphosgene (0.588 g, 1.982 mmol) was added to a stirred solution of (4S)-7-(2-methylpyridin-4-yl)-2,3,4,5-tetrahydro-1,4-methanopyrido[2,3-b][1,4]diazepine (0.5 g, 1.982 mmol) in tetrahydrofuran (20 mL) at 0° C. and stirred for 30 min. Triethylamine (0.829 mL, 5.94 mmol) and <strong>[49607-51-4]1-methyl-1H-1,2,4-triazol-3-amine</strong> (0.486 g, 4.95 mmol) was added at 0° C. The reaction mixture was stirred for 48 h at 70° C. The reaction mixture was cooled to 28° C., and was partitioned between water (50 mL) and DCM (50 mL). The separated organic layer was washed with water and brine. The organic layer was dried over anhydrous Na2SO4, filtered and filtrate was evaporated to afford crude yellow solid (TLC eluent: 10percent MeOH in EtOAc: Rf-0.3; UV active). The crude compound was purified by (100-200 mesh) silica gel and was eluting with 5percent MeOH in ethyl acetate to afford (4S)?N-(1-methyl-1H-1,2,4-triazol-3-yl)-7-(2-methylpyridin-4-yl)-3,4-dihydro-1,4-methanopyrido[2,3-b][1,4]diazepine-5(2H)-car-boxamide (0.215 g, 0.563 mmol, 28.4percent yield) as light yellow solid, LCMS (m/z): 377.28 [M+H]+. 1H NMR (400 MHz, DMSO-d6): delta 13.44 (s, 1H), 8.55 (d, J=5.2 Hz, 1H), 8.36 (s, 1H), 7.96 (s, 1H), 7.86-7.61 (m, 3H), 5.44 (dd, J=5.8, 3.0 Hz, 1H), 3.83 (s, 3H), 3.27 (d, J=30.5 Hz, 3H), 2.95 (dd, J=12.0, 3.2 Hz, 1H), 2.59 (s, 3H), 2.23 (ddt, J=16.9, 9.7, 4.4 Hz, 1H), 1.91 (dt, J=14.7, 7.4 Hz, 1H).

Reference： [1]Patent: US2015/152108,2015,A1 .Location in patent: Paragraph 1121; 1122; 1123

14
C₁₅H₁₃IN₄O [ No CAS ]
[ 49607-51-4 ]
2-(3-((1-methyl-1H-1,2,4-triazol-3-yl)amino)benzyl)-6-(1-methyl-1H-pyrazol-4-yl)pyridazin-3(2H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
76%	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 90℃;Inert atmosphere;	General procedure: To a solution of 9 (88 mg, 0.5 mmol) in DMF (10 mL) was added Cs2CO3 (179 mg, 0.55 mmol) and 1-(chloromethyl)-3-iodobenzene (151 mg, 0.52 mmol). The resulting reaction mixture was stirred at 40-50 C for 3 h, and then the solvent was removed under reduced pressure. The residue was dissolved in EtOAc (30 mL). The organic layer was washed with brine (10 mL 3) and then dried over anhydrous Na2SO4 and concentrated in vacuo. The residue was purified by using column chromatography to afford the corresponding product 10a in 75percent yield. To a solution of 10a (102 mg, 0.26 mmol), the corresponding amines (0.31 mmol) in 1, 4-dioxane (15 mL) was added Pd2(dba)3 (7.3 mg, 0.008 mmol), Xantphos (5 mg, 0.008 mmol) and Cs2CO3(101 mg, 0.31 mmol) under nitrogen atmosphere. The reaction mixture was heated to 90 C with stirring overnight. The solution was concentrated under reduced pressure, and then the residue was purified by column chromatography on silica gel to afford compounds .4.3.1. 2-(3-((1-Methyl-1H-1,2,4-triazol-3-yl)amino)benzyl)-6-(1-methyl-1H-pyrazol-4-yl)pyridazin-3(2H)-one (14)white solid (76percent). 1HNMR (300 MHz, DMSO-d6) d 9.11 (s, 1H),8.20 (s, 1H), 8.12 (s, 1H), 7.91 (s, 1H), 7.78 (d, J 9.6 Hz, 1H), 7.48 (s,1H), 7.43 (d, J 8.1 Hz, 1H), 7.14 (t, J 7.8 Hz, 1H), 7.01 (d, J 9.6 Hz,1H), 6.71 (d, J 7.5 Hz, 1H), 5.16 (s, 2H), 3.85 (s, 3H), 3.70 (s, 3H).13CNMR (126 MHz, DMSO-d6) d 160.7, 159.0, 143.3, 142.7, 140.0, 137.7,137.1, 131.7, 130.5, 129.7, 129.2, 118.8, 118.5, 115.1, 54.77, 39.2, 36.0.MS (ESI) m/z 363.2 [MH].

Reference： [1]European Journal of Medicinal Chemistry,2016,vol. 108,p. 322 - 333

15
ethyl 2-(3,4-dichlorophenoxy)-4,4,4-trifluoro-3-oxobutanoate [ No CAS ]
[ 49607-51-4 ]
5-(3,4-dichlorophenoxy)-2-[(1-methyl-1H-1,2,4-triazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-4(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
	In toluene; at 150℃; for 1h;	5 ml of toluene were added to 100 mg (0.22 mmol) of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(methylsulphonyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one (Example 40A) and 57 mg (0.67 mmol) of 4-amino-1H-pyrazole, and the mixture was then re-concentrated under reduced pressure. A drop of DMSO was added to the residue, and the mixture was then stirred at 150° C. for 1 h. The mixture was then purified directly by preparative HPLC [column: Chromatorex C18 10 mum, 250×30 mm; flow rate: 50 ml/min; run time: 45 min; detection: 210 nm; injection after 3 min of run time; mobile phase A: acetonitrile, mobile phase B: water; gradient: 10percent A (5.00 min)?95percent A (35.00-40.00 min)?10percent A (40.50-45.00 min)]. This gave 30 mg (31percent of theory) of the title compound.LC-MS (Method 1): Rt=1.03 min; MS (ESpos): m/z=440.0 (M+H)+1H-NMR (400 MHz, DMSO-d6): delta=7.37 (m, 1H), 7.48 (d, 1H), 7.64 (m, 2H), 7.92 (br. s, 1H), 9.10 (br. s, 1H), 11.98 (br. s, 1H), 12.66 (br. s, 1H). The Exemplary compounds below were prepared analogously to Example 104 from the appropriate 2-methylsulphonyl-substituted pyrimidinones and the respective amine components:

Reference： [1]Patent: US2016/237059,2016,A1 .Location in patent: Paragraph 0602-0604

16
5-(3,4-dichlorophenoxy)-2-(methylsulphonyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one [ No CAS ]
[ 49607-51-4 ]
5-(3,4-dichlorophenoxy)-2-[(1-methyl-1H-1,2,4-triazol-3-yl)amino]-6-(trifluoromethyl)pyrimidin-4(3H)-one [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
20%	In toluene; at 150℃; for 1h;	General procedure: 5 ml of toluene were added to 100 mg (0.22 mmol) of 5-[4-chloro-3-(trifluoromethyl)phenoxy]-2-(methylsulphonyl)-6-(trifluoromethyl)pyrimidin-4(3H)-one (Example 40A) and 57 mg (0.67 mmol) of 4-amino-1H-pyrazole, and the mixture was then re-concentrated under reduced pressure. A drop of DMSO was added to the residue, and the mixture was then stirred at 150° C. for 1 h. The mixture was then purified directly by preparative HPLC [column: Chromatorex C18 10 mum, 250×30 mm; flow rate: 50 ml/min; run time: 45 min; detection: 210 nm; injection after 3 min of run time; mobile phase A: acetonitrile, mobile phase B: water; gradient: 10percent A (5.00 min)?95percent A (35.00-40.00 min)?10percent A (40.50-45.00 min)]. This gave 30 mg (31percent of theory) of the title compound.The Exemplary compounds below were prepared analogously to Example 104 from the appropriate 2-methylsulphonyl-substituted pyrimidinones and the respective amine components:(20percent of theory; without addition of DMSO)

Reference： [1]Patent: TW2016/5831,2016,A .Location in patent: Paragraph 0238; 0239

17
[ 49607-51-4 ]
[ 586-96-9 ]
(E)-1-methyl-3-(phenyldiazenyl)-1H-1,2,4-triazole [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2017,vol. 139,p. 1261 - 1274

18
(2S,3S)-2-(fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-dihydrobenzofuran-5-carboxylic acid [ No CAS ]
[ 49607-51-4 ]
(2S,3S)-2-(fluoromethyl)-N₇-methyl-N₅-(1-methyl-1H-1,2,4-triazol-3-yl)-3-phenyl-2,3-dihydrobenzofuran-5,7-dicarboxaminde [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25%		(2S,3S)-2-(Fluoromethyl)-7-(methylcarbamoyl)-3-phenyl-2,3-d ihyd robenzofuran-5-carboxylic acid (80 mg, 0.24 minol) and HATU (111 mg, 0.292 minol) were dissolved in DMSO (0.85 mL), andthe resulting solution was treated with DIPEA (0.127 mL, 0.729 minol) and the reaction minxture wasleft to stir at rt for 5 min 1-Methyl-1H-1,2,4-triazol-3-amine (23.8 mg, 0.243 minol) was added andthe reaction was left to stir for 1 h at rt. Further HATU (111 mg, 0.292 minol) and DIPEA (0.127 mL,0.729 minol) were added and the reaction minxture was left to stir for 5 min then <strong>[49607-51-4]1-methyl-1H-1,2,4-triazol-3-amine</strong> (23.8 mg, 0.243 minol) was added and reaction minxture stirred for 2 h at rt. FurtherHATU (111 mg, 0.292 minol) and DIPEA (0.127 mL, 0.729 minol) were added and the reaction minxturewas left to stir for 5 min then <strong>[49607-51-4]1-methyl-1H-1,2,4-triazol-3-amine</strong> (23.8 mg, 0.243 minol) was addedand reaction minxture stirred for 2 h at rt and was then left to stand overnight. HATU (111 mg, 0.292minol) and DIPEA (0.127 mL, 0.729 minol) were again added and the reaction minxture was left to stirfor 5 min then <strong>[49607-51-4]1-methyl-1H-1,2,4-triazol-3-amine</strong> (23.8 mg, 0.243 minol) was added and reaction minxture stirred for 3 h then left to stand over the weekend. The reaction minxture had separated and become solid and not all of the reactants seemed to have gone into solution therefore further DMSO (1 mL) was added to the reaction minxture and it was left to stir at rt for 3 h. 1-Methyl-1H-1,2,4-triazol- 3-amine (23.8 mg, 0.243 minol) was added and the reaction minxture was left to stir at rt for 1 h thenleft to stand overnight. Further HATU (iii mg, 0.292 minol), DIPEA (0.127 mL, 0.729 minol) and 1- methyl-1H-1,2,4-triazol-3-amine (23.8 mg, 0.243 minol) were added and the reaction left to stir at rt for 1 h. Further HATU (iii mg, 0.292 minol), DIPEA (0.127 mL, 0.729 minol) and 1-methyl-1H-1,2,4- triazol-3-amine (23.8 mg, 0.243 minol) were added and the reaction left to stir at rt for 1 h. The reaction minxture was then purified by MDAP (method high pH) to give (2S,3S)-2-(fluoromethyl)-N7-methyl-N5-( 1-methyl-i H-1,2,4-triazol-3-yl)-3-phenyl-2,3-d ihydrobenzofuran-5,7-dicarboxaminde (24.8 mg 25percent) as a white solid.LCMS (method forminc): Retention time 0.79 min [M+H] = 410

Reference： [1]Patent: WO2017/174620,2017,A1 .Location in patent: Page/Page column 189; 190

19
6-(methyl(4-(trifluoromethyl)benzyl)amino)pyrimidine-4-carboxylic acid [ No CAS ]
[ 49607-51-4 ]
6-(methyl(4-(trifluoromethyl)benzyl)amino)-N-(1-methyl-1H-1,2,4-triazol-3-yl)pyrimidine-4-carboxamide [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 10118 - 10134

20
[ 49607-51-4 ]
4-(chlorosulfonyl)benzenesulfonyl fluoride [ No CAS ]
4-(N-(1-methyl-1H-1,2,4-triazol-3-yl)sulfamoyl)benzene-1-sulfonyl fluoride [ No CAS ]

Reference： [1]ACS Combinatorial Science,2018,vol. 20,p. 672 - 680

21
[ 766-39-2 ]
[ 49607-51-4 ]
3,4-dimethyl 1-(1-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrole-2,5-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
10%	With acetic acid; for 7h;Reflux;	3,4-Dimethylfuran-2,5-dione (550 mg, 4.36 mmol, 1.05 equiv) and <strong>[49607-51-4]1-methyl-1H-1,2,4-triazole-3-amine</strong> (407 mg, 4.15 mmol, 1.00 equiv) were dissolved in concentrated acetic acid (15 ml) and stirred under reflux conditions for 7 h. After cooling to room temperature, water and ethyl acetate were added and the mixture was extracted. The aqueous phase was repeatedly re-extracted vigorously with ethyl acetate, and the combined organic phases were then dried over magnesium sulfate, filtered and concentrated. Final purification by column chromatography of the resulting crude product (gradient ethyl acetate/heptane) gave 3,4-dimethyl 1-(1-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrole-2,5-dione in the form of a colorless solid (90 mg, 10% of theory). 1H-NMR (400 MHz, d6-DMSO delta, ppm) 8.09 (s, 1H), 3.75 (s, 3H), 2.01 (s, 6H).

Reference： [1]Patent: US2019/330192,2019,A1 .Location in patent: Paragraph 0200-0201

22
[ 57547-55-4 ]
[ 49607-51-4 ]
3-chloro-4-methyl-1-(1-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrole-2,5-dione [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
11%	With toluene-4-sulfonic acid; In toluene; at 100℃; for 0.5h;Microwave irradiation;	3-Chloro-4-methylfuran-2,5-dione (625 mg, 4.27 mmol, 1.00 equiv) and <strong>[49607-51-4]1-methyl-1H-1,2,4-triazole-3-amine</strong> (419 mg, 4.15 mmol, 1.00 equiv) were dissolved in toluene (10 ml), 4-toluenesulfonic acid monohydrate (12 mg, 0.06 mmol, 0.02 equiv.) was added and the mixture was stirred under microwave conditions at a temperature of 100 C. for 30 minutes. After cooling to room temperature, water and ethyl acetate were added and the reaction mixture was extracted. The aqueous phase was repeatedly re-extracted vigorously with ethyl acetate, and the combined organic phases were then dried over magnesium sulfate, filtered and concentrated. Final purification by column chromatography of the resulting crude product (gradient ethyl acetate/heptane) gave 3-chloro-4-methyl-1-(1-methyl-1H-1,2,4-triazol-3-yl)-1H-pyrrole-2,5-dione in the form of a colorless solid (110 mg, 11% of theory). 1H-NMR (400 MHz, d6-DMSO delta, ppm) 8.13 (s, 1H), 3.80 (s, 3H), 2.09 (s, 3H).

Reference： [1]Patent: US2019/330192,2019,A1 .Location in patent: Paragraph 0204-0205

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[ 49607-51-4 ]

Amines

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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
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P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
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P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
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Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H261	In contact with water releases flammable gas
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H311	Toxic in contact with skin
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H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
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H351	Suspected of causing cancer
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H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
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H370	Causes damage to organs
H371	May cause damage to organs
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Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 49607-51-4 ] {[proInfo.proName]}

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[ 49607-51-4 ] Synthesis Path-Upstream 1~1

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