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

Base Information

• Chemical Name: 5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 93300-54-0
• Molecular Formula: C14H10 Cl N3 S
• Molecular Weight: 287.773
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90353052
• Nikkaji Number: J1.196.058H
• Wikidata: Q82130504
• Mol file: 93300-54-0.mol

Synonyms:93300-54-0;5-(4-chlorophenyl)-4-phenyl-4H-1,2,4-triazole-3-thiol;5-(4-Chloro-phenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol;3-(4-chlorophenyl)-4-phenyl-1H-1,2,4-triazole-5-thione;5-(4-Chlorophenyl)-4-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide;5-(4-chlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;5-(4-CHLORO-PHENYL)-4-PHENYL-4H-(1,2,4)TRIAZOLE-3-THIOL;SCHEMBL1104429;DTXSID90353052;4-Guanidino-2-methoxy-benzoic acid;CCG-15977;CCG-40826;MFCD00298451;STK501227;STK795117;AKOS000266786;AKOS000348208;LS-02988;BB 0217522;CS-0116548;FT-0679430;EN300-04120;SR-01000418045;SR-01000418045-1;SR-01000630941-1;Z56276648;5-(4-chlorophenyl)-4-phenyl-4H-[1,2,4]triazole-3-thiol

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

Chemical Property:

• Vapor Pressure: 2.36E-06mmHg at 25°C
• Boiling Point: 392.1°Cat760mmHg
• Flash Point: 190.9°C
• PSA: 69.51000
• Density: 1.36g/cm³
• LogP: 3.87640
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 287.0283962
• Heavy Atom Count: 19
• Complexity: 371

Purity/Quality:

98%min ^*data from raw suppliers

5-(4-Chlorophenyl)-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: C1=CC=C(C=C1)N2C(=NNC2=S)C3=CC=C(C=C3)Cl

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

There total 16 articles about 5-(4-chlorophenyl)-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: 88.0%

phenyl isothiocyanate (103-72-0) + 4-chlorobenzoic acid hydrazide (536-40-3) → 5-(4-chlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (93300-54-0)

Guidance literature:

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

DOI:10.1080/10426500500542992

Reference yield: 87.0%

1-[(4′-chlorophenyl)carbonyl-4-phenyl]thiosemicarbazide (93034-60-7) → 3-mercapto-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole (93300-54-0)

Guidance literature:

With sodium hydroxide; for 4h; Heating;

DOI:10.1002/jhet.5570290512

Reference yield: 79.0%

1-[(4′-chlorophenyl)carbonyl-4-phenyl]thiosemicarbazide (93034-60-7) → 5-(4-chlorophenyl)-4-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (93300-54-0)

Guidance literature:

With sodium hydroxide; In water; Reflux;

DOI:10.1016/j.bioorg.2019.01.005

upstream raw materials:

1-[(4′-chlorophenyl)carbonyl-4-phenyl]thiosemicarbazide

C₁₀H₁₂ClN₃OS

aniline

phenyl isothiocyanate

Downstream raw materials:

2-[5-(4-Chloro-phenyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic acid methyl ester