5-methyl-4-phenyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-methyl-4-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 6232-82-2
• Deprecated CAS: 19796-35-1
• Molecular Formula: C9H9 N3 S
• Molecular Weight: 191.257
• Hs Code.: 2933990090
• European Community (EC) Number: 228-342-8
• DSSTox Substance ID: DTXSID2064153
• Nikkaji Number: J39.089E
• ChEMBL ID: CHEMBL1597849
• Mol file: 6232-82-2.mol

Synonyms:6232-82-2;5-methyl-4-phenyl-4H-1,2,4-triazole-3-thiol;3-methyl-4-phenyl-1H-1,2,4-triazole-5-thione;5-Methyl-4-phenyl-4H-[1,2,4]triazole-3-thiol;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-methyl-4-phenyl-;5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;EINECS 228-342-8;5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide;2,4-Dihydro-5-methyl-4-phenyl-3H-1,2,4-triazole-3-thione;3-Mercapto-5-methyl-4-phenyl-1,2,4-triazole;3-Methyl-4-phenyl-1H-1,2,4-triazole-5(4H)-thione;4H-1,2,4-Triazole-3-thiol, 5-methyl-4-phenyl-;MLS000768446;SCHEMBL1562739;CHEMBL1597849;DTXSID2064153;SCHEMBL10189851;HMS2779B21;MFCD00186170;STK231784;STK709736;AKOS000100203;AKOS001754493;NCGC00246487-01;LS-01271;SMR000431767;3-methyl-4-phenyl-4h-sym-triazole-5-thione;BB 0217280;CS-0116552;EN300-05673;1,2,4-Triazole, 3-mercapto-4-phenyl-5-methyl-;AF-731/00083003;Z56910368;.DELTA.2-1,2,4-Triazoline-5-thione, 3-methyl-4-phenyl-;5-Methyl-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide #

Chemical Property of 5-methyl-4-phenyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.00764mmHg at 25°C
• Boiling Point: 268.5°C at 760 mmHg
• Flash Point: 116.2°C
• PSA: 69.51000
• Density: 1.32g/cm³
• LogP: 1.86440
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 191.05171847
• Heavy Atom Count: 13
• Complexity: 243

Purity/Quality:

98%min ^*data from raw suppliers

5-Methyl-4-phenyl-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NNC(=S)N1C2=CC=CC=C2

Technology Process of 5-methyl-4-phenyl-4H-1,2,4-triazole-3-thiol

There total 16 articles about 5-methyl-4-phenyl-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: 97.0%

N4-phenyl acetic acid thio-semicarbazide (13153-00-9) → 3-mercapto-5-methyl-4-phenyl-4H-1,2,4-triazole (6232-82-2)

Guidance literature:

With sodium hydroxide; for 0.5h; Heating;

Reference yield: 89.0%

N4-phenyl acetic acid thio-semicarbazide (13153-00-9) → 5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (6232-82-2)

Guidance literature:

With sodium hydroxide; Reflux;

DOI:10.1080/10426507.2014.902831

Reference yield: 77.0%

phenyl isothiocyanate (103-72-0) + acetic acid hydrazide (1068-57-1) → 5-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (6232-82-2)

Guidance literature:

With potassium hydroxide; silica gel; for 0.133333h; microwave irradiation;

DOI:10.1080/10426500500542992

upstream raw materials:

N⁴-phenyl acetic acid thio-semicarbazide

ethyl acetate

4-Phenyl-3-thiosemicarbazide

Triethyl orthoacetate

Downstream raw materials:

3-methyl-4-phenyl-4H-1,2,4-triazole

N-(2-chloro-phenyl)-2-(5-methyl-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide

1,2,4,5-tetrakis(5-methyl-4-phenyl-1,2,4-triazol-3-ylthiomethyl)benzene

3-ethyl-5-[(5-ethylmercapto-2-methyl-4-phenyl-2,4-dihydro-[1,2,4]triazol-3-yliden)-ethylidene]-2-thioxo-thiazolidin-4-one