3-(methylthio)-1-phenyl-1H-1,2,4-triazol-5-amine

Base Information

• Chemical Name: 3-(methylthio)-1-phenyl-1H-1,2,4-triazol-5-amine
• CAS No.: 82117-98-4
• Molecular Formula: C9H10N4S
• Molecular Weight: 206.271
• DSSTox Substance ID: DTXSID00384771
• Wikidata: Q82177118
• Mol file: 82117-98-4.mol

Synonyms:82117-98-4;3-(methylthio)-1-phenyl-1H-1,2,4-triazol-5-amine;5-methylsulfanyl-2-phenyl-1,2,4-triazol-3-amine;HMS553I10;Maybridge1_004232;SCHEMBL3559160;DTXSID00384771;BBKFWNMLFVXYLO-UHFFFAOYSA-N;CCG-42115;AKOS017332052;JM 00001;SR-01000632141-1;3-(methylsulfanyl)-1-phenyl-1h-1,2,4-triazol-5-ylamine

Chemical Property of 3-(methylthio)-1-phenyl-1H-1,2,4-triazol-5-amine

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 206.06261751
• Heavy Atom Count: 14
• Complexity: 184

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NN(C(=N1)N)C2=CC=CC=C2

Technology Process of 3-(methylthio)-1-phenyl-1H-1,2,4-triazol-5-amine

There total 3 articles about 3-(methylthio)-1-phenyl-1H-1,2,4-triazol-5-amine 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: 82.9%

Nitroguanyl-imido-dithiokohlensaeuredimethylester (73491-54-0) + phenylhydrazine (100-63-0) → 5-Amino-3-methylthio-1-phenyl-1H-1,2,4-triazole (82117-98-4)

Guidance literature:

In ethanol; 1.) 0.5 h, RT to 60 deg C, 2.) 1 h, reflux;

Reference yield: 81.0%

phenylhydrazine (100-63-0) + dimethyl N-cyanodithioiminocarbonate (10191-60-3) → 5-methylsulfanyl-1-phenyl-1H-[1,2,4]triazol-3-ylamine (58610-23-4) + 5-Amino-3-methylthio-1-phenyl-1H-1,2,4-triazole (82117-98-4)

Guidance literature:

In ethanol; for 1.5h; Heating;

Reference yield:

phenylhydrazine (100-63-0) → 5-Amino-3-methylthio-1-phenyl-1H-1,2,4-triazole (82117-98-4)

Guidance literature:

unter Eiskuehlung;

upstream raw materials:

Nitroguanyl-imido-dithiokohlensaeuredimethylester

phenylhydrazine

dimethyl N-cyanodithioiminocarbonate

Downstream raw materials:

C₂₄H₂₂N₄S₃

Dimethyl (3-methylthio-1-phenyl-1H-1,2,4-triazol-5-yl)iminodithiocarbonate

1,3-Bis(3-methylthio-1-phenyl-1H-1,2,4-triazol-5-yl)2-methyl-isothiourea

5-benzalimino-3-methylthio-1-phenyl-1H-1,2,4-triazole