5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol

Base Information

• Chemical Name: 5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol
• CAS No.: 149622-77-5
• Molecular Formula: C9H10 N4 S
• Molecular Weight: 206.271
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40355460
• Nikkaji Number: J550.119I
• Wikidata: Q82134373
• Mol file: 149622-77-5.mol

Synonyms:149622-77-5;5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol;5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazole-3-thiol;3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5-thione;5-(4-amino-phenyl)-4-methyl-4 h-[1,2,4]triazole-3-thiol;3-(4-aminophenyl)-4-methyl-1H-1,2,4-triazole-5(4H)-thione;5-(4-aminophenyl)-4-methyl-1,2,4-triazole-3-thiol;BAS 02854817;F3315-0007;SCHEMBL12803376;DTXSID40355460;GKQMKDYLBTUXKJ-UHFFFAOYSA-N;STL079811;AKOS000300078;AKOS002336747;FT-0676662;SR-01000313983;SR-01000313983-1;5-(4-aminophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.000108mmHg at 25°C
• Melting Point: 178 °C
• Boiling Point: 337°C at 760 mmHg
• PKA: 8.81±0.20(Predicted)
• Flash Point: 157.6°C
• PSA: 95.53000
• Density: 1.42g/cm³
• LogP: 1.93420
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 206.06261751
• Heavy Atom Count: 14
• Complexity: 268

Purity/Quality:

98%min ^*data from raw suppliers

5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

Useful:

• Canonical SMILES: CN1C(=NNC1=S)C2=CC=C(C=C2)N

Technology Process of 5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol

There total 12 articles about 5-(4-Amino-phenyl)-4-methyl-4H-[1,2,4]triazole-3-thiol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

2-(4-aminobenzoyl)-N-methylhydrazinecarbothioamide (827579-80-6) → 5-(4-aminophenyl)-2,4-dihydro-4-methyl-3H-1,2,4-triazole-3-thione (149622-77-5)

Guidance literature:

With sodium hydroxide; at 150 ℃; for 0.05h; Microwave irradiation;

DOI:10.1002/cmdc.201300114

Reference yield: 91.0%

1--4-methylthiosemicarbazide (146305-30-8) → 5-(4-aminophenyl)-2,4-dihydro-4-methyl-3H-1,2,4-triazole-3-thione (149622-77-5)

Guidance literature:

With sodium hydroxide; for 4h; Heating;

Reference yield: 84.0%

4-methyl-5-(4-nitrophenyl)-2,4-dihydro-[1,2,4]triazole-3-thione (57295-74-6) → 5-(4-aminophenyl)-2,4-dihydro-4-methyl-3H-1,2,4-triazole-3-thione (149622-77-5)

Guidance literature:

With sodium sulfide; ammonium chloride; In water; at 70 - 100 ℃;

DOI:10.1002/jhet.5570450446

upstream raw materials:

1--4-methylthiosemicarbazide

1-[4-(acetylamino)benzoyl]-4-methyl-thiosemicarbazide

N-[4-(hydrazinylcarbonyl)phenyl]benzamide

N-benzoylbenzocaine

Downstream raw materials:

5-[4-(4,6-dimorpholin-4-yl-[1,3,5]triazin-2-ylamino)phenyl]-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione

2-(5-(4-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-ylthio)-N-(2-(2-(benzylamino)-2-oxoethylthio)benzo[d]thiazol-6-yl)acetamide

1-(7-(3,4-dimethoxyphenylamino)thiazolo[5,4-d]pyrimidin-5-yl)-N-(4-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)phenyl)piperidine-3-carboxamide

Refernces

• 1、 Zhang, Xiaohua,Chen, Fei,Petrella, Alessandro,Chacón-Huete, Franklin,Covone, Jason,Tsai, Teng-Wei,Yu, Ching-Ching,Forgione, Pat,Kwan, David H.. "A High-Throughput Glycosyltransferase Inhibition Assay for Identifying Molecules Targeting Fucosylation in Cancer Cell-Surface Modification". . p. 715 - 724. Retrieved 2019/03/26.
• 2、 Samanta, Sanjay,Lim, Ting Liang,Lam, Yulin. "Synthesis and invitro Evaluation of West Nile Virus Protease Inhibitors Based on the 2-{6-[2-(5-Phenyl-4H-{1,2,4]triazol-3-ylsulfanyl)acetylamino]benzothiazol-2-ylsulfanyl}acetamide Scaffold". supporting information. p. 994 - 1001. Retrieved 2013/07/27.