3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2,4-dimethyl-5-(4-methoxyphenyl)-

Base Information

• Chemical Name: 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2,4-dimethyl-5-(4-methoxyphenyl)-
• CAS No.: 110623-39-7
• Molecular Formula: C₁₁H₁₃N₃OS
• Molecular Weight: 235.31
• DSSTox Substance ID: DTXSID70149339
• Wikidata: Q83015095
• ChEMBL ID: CHEMBL22660
• Mol file: 110623-39-7.mol

Synonyms:110623-39-7;BRN 6727092;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2,4-dimethyl-5-(4-methoxyphenyl)-;2,4-Dihydro-2,4-dimethyl-5-(4-methoxyphenyl)-3H-1,2,4-triazole-3-thione;CHEMBL22660;SCHEMBL10469500;DTXSID70149339;LS-156201

Chemical Property of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2,4-dimethyl-5-(4-methoxyphenyl)-

Chemical Property:

• Vapor Pressure: 0.000457mmHg at 25°C
• Boiling Point: 314.7°Cat760mmHg
• Flash Point: 144.1°C
• Density: 1.22g/cm³
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 235.07793322
• Heavy Atom Count: 16
• Complexity: 310

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CN1C(=NN(C1=S)C)C2=CC=C(C=C2)OC

Technology Process of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2,4-dimethyl-5-(4-methoxyphenyl)-

There total 3 articles about 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-2,4-dimethyl-5-(4-methoxyphenyl)- 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:

1-(4-methoxy-benzoyl)-2,4-dimethyl thiosemicarbazide (110623-58-0) → 5-(4-methoxyphenyl)-2,4-dimethyl-3H-1,2,4-triazole-3-thione (110623-39-7)

Guidance literature:

With sodium hydrogencarbonate; In water; for 17h; Yield given; Heating;

DOI:10.1021/jm00401a031

Reference yield:

4-methoxy-benzoyl chloride (100-07-2) → 5-(4-methoxyphenyl)-2,4-dimethyl-3H-1,2,4-triazole-3-thione (110623-39-7)

Guidance literature:

Multi-step reaction with 2 steps

1: CHCl₃ / Ambient temperature

2: 1M NaHCO₃ / H₂O / 17 h / Heating

With sodium hydrogencarbonate; In chloroform; water;

DOI:10.1021/jm00401a031

Reference yield:

→ 5-(4-methoxyphenyl)-2,4-dimethyl-3H-1,2,4-triazole-3-thione (110623-39-7)

Guidance literature:

upstream raw materials:

1-(4-methoxy-benzoyl)-2,4-dimethyl thiosemicarbazide

4-methoxy-benzoyl chloride