5-ethyl-5-methyl-4-phenyl-4H-[1,2,4]triazole-3-thione

Base Information

• Chemical Name: 5-ethyl-5-methyl-4-phenyl-4H-[1,2,4]triazole-3-thione
• CAS No.: 25688-01-1
• Molecular Formula: C11H13N3S
• Molecular Weight: 219.31
• DSSTox Substance ID: DTXSID40396010
• Mol file: 25688-01-1.mol

Synonyms:25688-01-1;5-ethyl-5-methyl-4-phenyl-4H-[1,2,4]triazole-3-thione;DTXSID40396010;3H-1,2,4-Triazole-3-thione, 5-ethyl-4,5-dihydro-5-methyl-4-phenyl-;5-ethyl-5-methyl-4-phenyl-4,5-dihydro-3H-1,2,4-triazole-3-thione

Chemical Property of 5-ethyl-5-methyl-4-phenyl-4H-[1,2,4]triazole-3-thione

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 219.08301860
• Heavy Atom Count: 15
• Complexity: 284

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1(N=NC(=S)N1C2=CC=CC=C2)C

Technology Process of 5-ethyl-5-methyl-4-phenyl-4H-[1,2,4]triazole-3-thione

There total 3 articles about 5-ethyl-5-methyl-4-phenyl-4H-[1,2,4]triazole-3-thione 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: 92.0%

C11H15N3S (25687-87-0) → 5-ethyl-5-methyl-4-phenyl-4,5-dihydro-[1,2,4]triazole-3-thione (25688-01-1)

Guidance literature:

With isocyanate de chlorosulfonyle; In dichloromethane; at 24 ℃; for 3h;

DOI:10.1055/s-1986-31853

Reference yield: 32.0%

2-(1-methylpropylidene)-N-phenyl-hydrazinecarbothioamide (25687-87-0) + chloro(chlorosulfanyl)methanone (2757-23-5) → 5-ethyl-5-methyl-4-phenyl-4,5-dihydro-[1,2,4]triazole-3-thione (25688-01-1)

Guidance literature:

With triethylamine; In dichloromethane; for 12h; Ambient temperature;

Reference yield:

→ 5-ethyl-5-methyl-4-phenyl-4,5-dihydro-[1,2,4]triazole-3-thione (25688-01-1)

Guidance literature:

aus Butan-2-on-4-phenyl-thiosemicarbazon u. Al2O3;

DOI:10.1039/j39700000063

upstream raw materials:

C₁₁H₁₅N₃S

2-(1-methylpropylidene)-N-phenyl-hydrazinecarbothioamide

chloro(chlorosulfanyl)methanone