4-cyclohexyl-5-phenyl-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 4-cyclohexyl-5-phenyl-4H-1,2,4-triazole-3-thiol
• CAS No.: 38942-57-3
• Molecular Formula: C14H17N3S
• Molecular Weight: 259.375
• NSC Number: 305339
• DSSTox Substance ID: DTXSID70351298
• Mol file: 38942-57-3.mol

Synonyms:38942-57-3;4-cyclohexyl-5-phenyl-4H-1,2,4-triazole-3-thiol;4-cyclohexyl-3-phenyl-1H-1,2,4-triazole-5-thione;4-cyclohexyl-5-phenyl-1,2,4-triazole-3-thiol;4-cyclohexyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione;SR-01000418097;NSC305339;CBMicro_038630;Oprea1_605786;Oprea1_819527;4-Cyclohexyl-5-phenyl-4H-[1,2,4]triazole-3-thiol;SCHEMBL1104432;DTXSID70351298;MFCD01408815;STK356000;STK397357;AKOS000678520;AKOS001613788;NSC 305339;NSC-305339;LS-06082;BIM-0038639.P001;CS-0323289;AB00095013-01;AG-205/12230062;SR-01000418097-1;SR-01000418097-2;4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-yl hydrosulfide;4-cyclohexyl-5-phenyl-4H-1,2,4-triazol-3-ylhydrosulfide

Chemical Property of 4-cyclohexyl-5-phenyl-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 1.62E-05mmHg at 25°C
• Boiling Point: 365°Cat760mmHg
• Flash Point: 174.5°C
• PSA: 69.51000
• Density: 1.28g/cm³
• LogP: 3.73900
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 259.11431873
• Heavy Atom Count: 18
• Complexity: 341

Purity/Quality:

95% ^*data from raw suppliers

4-Cyclohexyl-5-phenyl-4H-1,2,4-triazole-3-thiol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)N2C(=NNC2=S)C3=CC=CC=C3

Technology Process of 4-cyclohexyl-5-phenyl-4H-1,2,4-triazole-3-thiol

There total 6 articles about 4-cyclohexyl-5-phenyl-4H-1,2,4-triazole-3-thiol 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: 81.0%

1-benzoyl-4-cyclohexylthiosemicarbazide (26131-20-4) → 3-mercapto-4-cyclohexyl-5-phenyl-4H-1,2,4-triazole (38942-57-3)

Guidance literature:

With sodium hydroxide; for 8h; Heating;

DOI:10.1016/0223-5234(91)90035-L

Reference yield: 20.0%

C10H13N3OS (96133-99-2) + cyclohexylamine (108-91-8,157973-60-9) → cyclohexyl-4 phenyl-5 dihydro-2,4 triazole-1,2,4 thione-3 (38942-57-3)

Guidance literature:

In N,N-dimethyl-formamide; at 150 ℃; for 2h;

Reference yield:

benzoic acid hydrazide (613-94-5) → 3-mercapto-4-cyclohexyl-5-phenyl-4H-1,2,4-triazole (38942-57-3)

Guidance literature:

Multi-step reaction with 2 steps

1: Reflux

2: sodium hydroxide / Reflux

With sodium hydroxide;

DOI:10.2174/1570180815666180810122226

upstream raw materials:

C₁₀H₁₃N₃OS

cyclohexylamine

ethyl benzimidate hydrochloride

1-benzoyl-4-cyclohexylthiosemicarbazide

Downstream raw materials:

2-(4-Cyclohexyl-3-phenyl-5-thioxo-4,5-dihydro-[1,2,4]triazol-1-yl)-N-(2-methyl-4-oxo-4H-quinazolin-3-yl)-acetamide

3-(2-propynyl)thio-4-cyclohexyl-5-phenyl-4H-1,2,4-triazole

4-Cyclohexyl-3-methylsulfanyl-5-phenyl-4H-[1,2,4]triazole

4-Cyclohexyl-3-ethylsulfanyl-5-phenyl-4H-[1,2,4]triazole