2-(5-(Methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenol

Base Information

• Chemical Name: 2-(5-(Methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenol
• CAS No.: 81518-33-4
• Molecular Formula: C₁₅H₁₃N₃OS
• Molecular Weight: 283.354
• Mol file: 81518-33-4.mol

Synonyms:BRN 5073358;2-(5-(Methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenol;Phenol, 2-(5-(methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)-;81518-33-4;HMS1601C04;AKOS000667470;LS-104973

Chemical Property of 2-(5-(Methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenol

Chemical Property:

• Vapor Pressure: 1.21E-07mmHg at 25°C
• Boiling Point: 431.3°Cat760mmHg
• Flash Point: 214.6°C
• Density: 1.28g/cm³
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 283.07793322
• Heavy Atom Count: 20
• Complexity: 312

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CSC1=NN=C(N1C2=CC=CC=C2)C3=CC=CC=C3O

Technology Process of 2-(5-(Methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenol

There total 2 articles about 2-(5-(Methylthio)-4-phenyl-4H-1,2,4-triazol-3-yl)phenol 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: 76.19%

4-phenyl-5-(2'-hydroxyphenyl)-3-mercapto-1,2,4-triazole (81518-26-5) → 2-(5-Methylsulfanyl-4-phenyl-4H-[1,2,4]triazol-3-yl)-phenol (81518-33-4)

Guidance literature:

With pyridine; for 6h; Heating;

Reference yield:

2-(2-hydroxybenzoyl)-N-phenylhydrazincarbothioamide (37536-32-6) → 2-(5-Methylsulfanyl-4-phenyl-4H-[1,2,4]triazol-3-yl)-phenol (81518-33-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 89 percent / aq. NaOH / 3 h / Heating

2: 76.19 percent / pyridine / 6 h / Heating

With pyridine; In sodium hydroxide;

upstream raw materials:

4-phenyl-5-(2'-hydroxyphenyl)-3-mercapto-1,2,4-triazole

2-(2-hydroxybenzoyl)-N-phenylhydrazincarbothioamide