2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)phenol

Base Information

• Chemical Name: 2-(5-mercapto-4-methyl-4H-1,2,4-triazol-3-yl)phenol
• CAS No.: 63224-33-9
• Molecular Formula: C9H9N3OS
• Molecular Weight: 207.256
• Hs Code.: 2933990090
• Nikkaji Number: J24.852E
• Mol file: 63224-33-9.mol

Synonyms:3-(2-hydroxyphenyl)-4-methyl-1,2,4-delta-2-triazoline-5-thione;triazolinethione HMT

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

Chemical Property:

• Vapor Pressure: 0.000405mmHg at 25°C
• Boiling Point: 316.6°C at 760 mmHg
• Flash Point: 145.3°C
• PSA: 89.48000
• Density: 1.43g/cm³
• LogP: 0.16380
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 207.04663309
• Heavy Atom Count: 14
• Complexity: 279

Purity/Quality:

97% ^*data from raw suppliers

2-(5-Mercapto-4-methyl-4H-1,2,4-triazol-3-yl)phenol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NNC1=S)C2=CC=CC=C2O

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

There total 4 articles about 2-(5-mercapto-4-methyl-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:

2-Hydroxybenzoylhydrazine (936-02-7) + methyl thioisocyanate (556-61-6) → 5-(2-hydroxy-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione (63224-33-9)

Guidance literature:

2-Hydroxybenzoylhydrazine; methyl thioisocyanate; In ethanol; at 80 ℃; for 3h;

With sodium hydroxide; at 100 ℃; for 4h;

DOI:10.3390/molecules26226948

Reference yield:

2-Hydroxybenzoylhydrazine (936-02-7) → 5-(2-hydroxy-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione (63224-33-9)

Guidance literature:

Multi-step reaction with 2 steps

1: ethanol / 0.17 h / Reflux

2: sodium hydroxide / 12 h / Reflux

With sodium hydroxide; In ethanol;

DOI:10.33224/rrch.2019.64.1.10

Reference yield:

2-(2-hydroxybenzoyl)-N-methylhydrazinecarbothioamide (63224-32-8) → 5-(2-hydroxy-phenyl)-4-methyl-2,4-dihydro-[1,2,4]triazole-3-thione (63224-33-9)

Guidance literature:

With sodium hydroxide; for 12h; Reflux;

DOI:10.33224/rrch.2019.64.1.10

upstream raw materials:

2-(2-hydroxybenzoyl)-N-methylhydrazinecarbothioamide

2-Hydroxybenzoylhydrazine

methyl thioisocyanate