2-(5-(Ethylthio)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)phenol

Base Information

• Chemical Name: 2-(5-(Ethylthio)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)phenol
• CAS No.: 81518-44-7
• Molecular Formula: C₁₇H₁₇N₃OS
• Molecular Weight: 311.407
• Mol file: 81518-44-7.mol

Synonyms:BRN 5106943;81518-44-7;2-(5-(Ethylthio)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)phenol;Phenol, 2-(5-(ethylthio)-4-(2-methylphenyl)-4H-1,2,4-triazol-3-yl)-;LS-104660

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

Chemical Property:

• Vapor Pressure: 2.09E-08mmHg at 25°C
• Melting Point: 283 °C(Solv: ethanol (64-17-5))
• Boiling Point: 453.3°C at 760 mmHg
• PKA: 8.01±0.35(Predicted)
• Flash Point: 227.9°C
• PSA: 75.98000
• Density: 1.24g/cm³
• LogP: 2.74770
• XLogP3: 4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 311.10923335
• Heavy Atom Count: 22
• Complexity: 357

Purity/Quality:

2-(5-(ETHYLTHIO)-4-(2-METHYLPHENYL)-4H-1,2,4-TRIAZOL-3-YL)PHENOL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCSC1=NN=C(N1C2=CC=CC=C2C)C3=CC=CC=C3O

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

There total 2 articles about 2-(5-(Ethylthio)-4-(2-methylphenyl)-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: 74.8%

2-(5-Mercapto-4-o-tolyl-4H-[1,2,4]triazol-3-yl)-phenol (81518-28-7) → 2-(5-Ethylsulfanyl-4-o-tolyl-4H-[1,2,4]triazol-3-yl)-phenol (81518-44-7)

Guidance literature:

With pyridine; for 6h; Heating;

Reference yield:

1-(2-Hydroxy-benzoyl)-4-(2-methyl-phenyl)-thiosemicarbazid (81518-25-4) → 2-(5-Ethylsulfanyl-4-o-tolyl-4H-[1,2,4]triazol-3-yl)-phenol (81518-44-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 88 percent / aq. NaOH / 3 h / Heating

2: 74.8 percent / pyridine / 6 h / Heating

With pyridine; In sodium hydroxide;

upstream raw materials:

2-(5-Mercapto-4-o-tolyl-4H-[1,2,4]triazol-3-yl)-phenol

1-(2-Hydroxy-benzoyl)-4-(2-methyl-phenyl)-thiosemicarbazid