4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-

Base Information

• Chemical Name: 4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-
• CAS No.: 116850-45-4
• Molecular Formula: C₁₁H₁₃N₃O₂S
• Molecular Weight: 251.309
• DSSTox Substance ID: DTXSID00151541
• Nikkaji Number: J577.052A
• Wikidata: Q83018012
• ChEMBL ID: CHEMBL27320
• Mol file: 116850-45-4.mol

Synonyms:116850-45-4;4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-;3-(Ethylsulfonyl)-4-methyl-5-phenyl-4H-1,2,4-triazole;3-ethylsulfonyl-4-methyl-5-phenyl-1,2,4-triazole;CHEMBL27320;SCHEMBL9220455;DTXSID00151541;LS-156006

Chemical Property of 4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-

Chemical Property:

• Vapor Pressure: 1.59E-08mmHg at 25°C
• Boiling Point: 456.7°Cat760mmHg
• Flash Point: 230°C
• Density: 1.31g/cm³
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 251.07284784
• Heavy Atom Count: 17
• Complexity: 346

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCS(=O)(=O)C1=NN=C(N1C)C2=CC=CC=C2

Technology Process of 4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl-

There total 5 articles about 4H-1,2,4-Triazole, 3-(ethylsulfonyl)-4-methyl-5-phenyl- 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: 75.0%

5-ethylthio-4-methyl-3-phenyl-4H-1,2,4-triazole (116850-61-4) → 4-methyl-3-phenyl-5-ethylsulfonyl-4H-1,2,4-triazole (116850-45-4)

Guidance literature:

With 3-chloro-benzenecarboperoxoic acid; In dichloromethane; for 17h;

Reference yield:

4-methyl-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (38942-51-7) → 4-methyl-3-phenyl-5-ethylsulfonyl-4H-1,2,4-triazole (116850-45-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 68 percent / aq. NaOH / ethanol / Ambient temperature

2: 75 percent / MCPBA / CH₂Cl₂ / 17 h

With sodium hydroxide; 3-chloro-benzenecarboperoxoic acid; In ethanol; dichloromethane;

Reference yield:

1-(phenyl)carbonyl-4-(methyl)thiosemicarbazide (58064-65-6) → 4-methyl-3-phenyl-5-ethylsulfonyl-4H-1,2,4-triazole (116850-45-4)

Guidance literature:

Multi-step reaction with 3 steps

1: 60 percent / 1M aq. NaHCO₃ / 24 h / Heating

2: 68 percent / aq. NaOH / ethanol / Ambient temperature

3: 75 percent / MCPBA / CH₂Cl₂ / 17 h

With sodium hydroxide; sodium hydrogencarbonate; 3-chloro-benzenecarboperoxoic acid; In ethanol; dichloromethane;

upstream raw materials:

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

4-methyl-3-phenyl-1H-1,2,4-triazole-5(4H)-thione

1-(phenyl)carbonyl-4-(methyl)thiosemicarbazide

benzoic acid hydrazide