3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-

Base Information

• Chemical Name: 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-
• CAS No.: 110623-26-2
• Molecular Formula: C11H12 Cl N3 S
• Molecular Weight: 253.7511
• DSSTox Substance ID: DTXSID00149327
• Wikidata: Q83015079
• ChEMBL ID: CHEMBL440840
• Mol file: 110623-26-2.mol

Synonyms:BRN 5052697;110623-26-2;3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-;2,4-Dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-3H-1,2,4-triazole-3-thione;CHEMBL440840;DTXSID00149327;LS-156183

Chemical Property of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-

Chemical Property:

• Vapor Pressure: 0.00037mmHg at 25°C
• Boiling Point: 318.1°C at 760 mmHg
• Flash Point: 146.2°C
• Density: 1.29g/cm³
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 253.0440463
• Heavy Atom Count: 16
• Complexity: 310

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCN1C(=NN(C1=S)C)C2=CC=C(C=C2)Cl

Technology Process of 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl-

There total 5 articles about 3H-1,2,4-Triazole-3-thione, 2,4-dihydro-5-(4-chlorophenyl)-4-ethyl-2-methyl- 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: 73.0%

5-(4-Chlorophenyl)-2,4-dihydro-4-ethyl-2-methyl-3H-1,2,4-triazol-3-one (116114-14-8) → 5-(4-Chlorophenyl)-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (110623-26-2)

Guidance literature:

With bis(tricyclohexyltin)sulfide; boron trichloride; In dichloromethane; toluene; for 17h; Heating;

DOI:10.1055/s-1987-28119

Reference yield:

C11H14ClN3OS → 5-(4-Chlorophenyl)-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (110623-26-2)

Guidance literature:

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

DOI:10.1021/jm00401a031

Reference yield:

4-chloro-benzoyl chloride (122-01-0) → 5-(4-Chlorophenyl)-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (110623-26-2)

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

upstream raw materials:

5-(4-Chlorophenyl)-2,4-dihydro-4-ethyl-2-methyl-3H-1,2,4-triazol-3-one

4-chloro-benzoyl chloride

1-(4-Chlorobenzoyl)-4-ethylsemicarbazide

5-(4-Chlorophenyl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

Refernces

• 1、 Kane, John M.. "The Bis(tricyclohexylstannyl) Sulfide Thionation of 3H-1,2,4-Triazol-3-ones". . p. 912 - 914. Retrieved 2007/10/02.