4,5-Diphenyl-4H-1,2,4-triazole-3-thiolate

Base Information

• Chemical Name: 4,5-Diphenyl-4H-1,2,4-triazole-3-thiolate
• CAS No.: 6596-82-3
• Molecular Formula: C14H11N3S
• Molecular Weight: 253.327
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID90984441
• Wikidata: Q82971680
• Mol file: 6596-82-3.mol

Synonyms:DTXSID90984441;4,5-Diphenyl-4H-1,2,4-triazole-3-thiolate

Chemical Property of 4,5-Diphenyl-4H-1,2,4-triazole-3-thiolate

Chemical Property:

• Vapor Pressure: 1.62E-05mmHg at 25°C
• Melting Point: 287 °C
• Refractive Index: 1.688
• Boiling Point: 367.9 °C at 760 mmHg
• PKA: 5.25±0.20(Predicted)
• Flash Point: 176.3 °C
• PSA: 69.51000
• Density: 1.25 g/cm³
• LogP: 3.22300
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 252.05954351
• Heavy Atom Count: 18
• Complexity: 262

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)[S-]
• Uses: 4,5-Diphenyl-4H-1,2,4-triazole-3-thiol can be used to inhibit thymidine phosphorylase as a future anti-tumor drug.

Technology Process of 4,5-Diphenyl-4H-1,2,4-triazole-3-thiolate

There total 32 articles about 4,5-Diphenyl-4H-1,2,4-triazole-3-thiolate 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: 93.0%

1-benzoyl-4-phenyl-3-thiosemicarbazide (13153-01-0) → 4,5-diphenyl-2,4-dihydro-[1,2,4]triazole-3-thione (6596-82-3)

Guidance literature:

With sodium hydroxide; Reflux;

DOI:10.1080/10426507.2014.902831

Reference yield: 91.0%

1-benzoyl-4-phenyl-3-thiosemicarbazide (13153-01-0) → 4,5-diphenyl-4H-1,2,4-triazole-3-thiol (6596-82-3)

Guidance literature:

With sodium hydroxide; for 3h; Heating;

DOI:10.1021/jm00378a007

Reference yield: 86.0%

phenyl isothiocyanate (103-72-0) + benzoic acid hydrazide (613-94-5) → 4,5-diphenyl-2,4-dihydro-[1,2,4]triazole-3-thione (6596-82-3)

Guidance literature:

With potassium hydroxide; Montmorillonit K₁₀; for 0.1h; microwave irradiation;

DOI:10.1080/10426500500542992

upstream raw materials:

1-benzoyl-4-phenyl-3-thiosemicarbazide

benzoyl chloride

aniline

benzoic acid ethyl ester

Downstream raw materials:

3-glycidylthio-4,5-diphenyl-1,2,4-triazole

1-Chloro-3-(4,5-diphenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-propan-2-ol

2-(4,5-diphenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-3-oxo-N-phenyl-butyramide

3-(4,5-diphenyl-4H-[1,2,4]triazol-3-ylsulfanyl)-pentane-2,4-dione

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