1,5-Bis(4-chlorophenyl)-3-(methylthio)-1H-1,2,4-triazole

Base Information

• Chemical Name: 1,5-Bis(4-chlorophenyl)-3-(methylthio)-1H-1,2,4-triazole
• CAS No.: 99793-38-1
• Molecular Formula: C15H11Cl2N3S
• Molecular Weight: 336.2389
• DSSTox Substance ID: DTXSID10244251
• Wikidata: Q83128557

Synonyms:1,5-Bis(4-chlorophenyl)-3-(methylthio)-1H-1,2,4-triazole;99793-38-1;1H-1,2,4-Triazole, 1,5-bis(4-chlorophenyl)-3-(methylthio)-;C15H11Cl2N3S;SCHEMBL11017703;DTXSID10244251;C15-H11-Cl2-N3-S;LS-155819

Chemical Property of 1,5-Bis(4-chlorophenyl)-3-(methylthio)-1H-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 1.37E-10mmHg at 25°C
• Boiling Point: 511.8°C at 760 mmHg
• Flash Point: 263.3°C
• Density: 1.39g/cm³
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 335.0050739
• Heavy Atom Count: 21
• Complexity: 331

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NN(C(=N1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl

Technology Process of 1,5-Bis(4-chlorophenyl)-3-(methylthio)-1H-1,2,4-triazole

There total 4 articles about 1,5-Bis(4-chlorophenyl)-3-(methylthio)-1H-1,2,4-triazole 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: 95.0%

1,5-bis(4-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione (99793-83-6) + dimethyl sulfate (77-78-1) → 1,5-bis(4-chlorophenyl)-3-methylthio-1H-1,2,4-triazole (99793-38-1)

Guidance literature:

With sodium hydroxide; In methanol; water; for 1.5h; Heating;

DOI:10.1016/0223-5234(90)90015-U

Reference yield:

4-chloro-benzoyl chloride (122-01-0) → 1,5-bis(4-chlorophenyl)-3-methylthio-1H-1,2,4-triazole (99793-38-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.) NaOH / 1.) benzene, 80 deg C, 90 min, 2.) 25percent aq. methanol, 50 deg C

2: 95 percent / NaOH / methanol; H₂O / 1.5 h / Heating

With sodium hydroxide; In methanol; water;

DOI:10.1016/0223-5234(90)90015-U

Reference yield:

p-chlorophenyl thiosemicarbazide (7382-41-4) → 1,5-bis(4-chlorophenyl)-3-methylthio-1H-1,2,4-triazole (99793-38-1)

Guidance literature:

Multi-step reaction with 2 steps

1: 2.) NaOH / 1.) benzene, 80 deg C, 90 min, 2.) 25percent aq. methanol, 50 deg C

2: 95 percent / NaOH / methanol; H₂O / 1.5 h / Heating

With sodium hydroxide; In methanol; water;

DOI:10.1016/0223-5234(90)90015-U

upstream raw materials:

1,5-bis(4-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione

dimethyl sulfate

methyl iodide

4-chloro-benzoyl chloride

Downstream raw materials:

1,5-Bis-(4-chloro-phenyl)-3-methanesulfinyl-1H-[1,2,4]triazole

1,5-Bis-(4-chloro-phenyl)-3-methanesulfonyl-1H-[1,2,4]triazole

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