4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 63314-58-9
• Molecular Formula: C15H13 N3 S
• Molecular Weight: 267.354
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID00366052
• Nikkaji Number: J1.995.466H
• Wikidata: Q82151114
• ChEMBL ID: CHEMBL1449640
• Mol file: 63314-58-9.mol

Synonyms:63314-58-9;4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol;5-Phenyl-4-(p-tolyl)-4H-1,2,4-triazole-3-thiol;4-(4-methylphenyl)-3-phenyl-1H-1,2,4-triazole-5-thione;4-(4-METHYLPHENYL)-5-PHENYL-4H-1,2,4-TRIAZOL-3-YL HYDROSULFIDE;5-Phenyl-4-p-tolyl-4H-[1,2,4]triazole-3-thiol;CBMicro_027714;MLS000121303;CHEMBL1449640;DTXSID00366052;HMS2327H13;STK199216;3H-1,2,4-Triazole-3-thione,2,4-dihydro-4-(4-methylphenyl)-5-phenyl-;AKOS000117150;SMR000118734;BIM-0027812.P001;UPCMLD0ENAT0519-5362:001;BB 0217481;CS-0116545;EN300-07015;A914851;Z56940993;4-(4-Methylphenyl)-5-phenyl-2H-1,2,4-triazole-3(4H)-thione

Chemical Property of 4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 1.61E-06mmHg at 25°C
• Boiling Point: 397.2°C at 760 mmHg
• Flash Point: 194°C
• PSA: 69.51000
• Density: 1.23g/cm³
• LogP: 3.53140
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 267.08301860
• Heavy Atom Count: 19
• Complexity: 366

Purity/Quality:

97% ^*data from raw suppliers

5-Phenyl-4-(p-tolyl)-4H-1,2,4-triazole-3-thiol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=CC=C3

Technology Process of 4-(4-methylphenyl)-5-phenyl-4H-1,2,4-triazole-3-thiol

There total 6 articles about 4-(4-methylphenyl)-5-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: 89.0%

4-(4-methylphenyl)-1-benzoyl-thiosemicarbazide (38240-76-5) → 4-(4-methylphenyl)-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (63314-58-9)

Guidance literature:

With sodium hydroxide; Reflux;

DOI:10.1080/10426507.2014.902831

Reference yield: 67.0%

(E)-2-benzylidene-N-(p-tolyl)hydrazinecarbothioamide → 4-(4-methylphenyl)-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (63314-58-9)

Guidance literature:

With copper(ll) bromide; In dimethyl sulfoxide; at 80 ℃; for 0.5h;

DOI:10.1021/acs.joc.5b00956

Reference yield: 65.0%

benzoic acid hydrazide (613-94-5) + 1-isothiocyanato-4-methylbenzene (622-59-3) → 4-(4-methylphenyl)-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (63314-58-9)

Guidance literature:

With potassium carbonate; for 8h; Heating;

DOI:10.1002/hc.10140

upstream raw materials:

4-(4-methylphenyl)-1-benzoyl-thiosemicarbazide

benzoic acid hydrazide

1-isothiocyanato-4-methylbenzene

benzaldehyde

Downstream raw materials:

4-(4-methylphenyl)-3-phenyl-4H-1,2,4-triazole