5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

Base Information

• Chemical Name: 5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 26028-65-9
• Molecular Formula: C8H6 Cl N3 S
• Molecular Weight: 211.675
• Hs Code.: 2933990090
• European Community (EC) Number: 821-474-2
• DSSTox Substance ID: DTXSID40180673
• Nikkaji Number: J1.032.910H
• Wikidata: Q27188709
• ChEMBL ID: CHEMBL22794
• Mol file: 26028-65-9.mol

Synonyms:5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol;yucasin

Chemical Property of 5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

Chemical Property:

• Vapor Pressure: 0.0014mmHg at 25°C
• Melting Point: 295-299oC(lit.)
• Boiling Point: 296.8°Cat760mmHg
• PKA: 8.21±0.20(Predicted)
• Flash Point: 133.3°C
• PSA: 80.37000
• Density: 1.55g/cm³
• LogP: 2.41380
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 210.9970961
• Heavy Atom Count: 13
• Complexity: 246

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-(4-Chlorophenyl)-4H-1,2,4-triazole-3-thiol ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2=NC(=S)NN2)Cl

Technology Process of 5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol

There total 39 articles about 5-(4-chlorophenyl)-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: 99.0%

4,4,6-trimethyl-1-(3-nitro-benzoylamino)-3,4-dihydro-1H-pyrimidine-2-thione (58553-15-4) → 5-(4-chloro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione (26028-65-9)

Guidance literature:

With sodium hydroxide; In ethanol; water; Heating;

Reference yield: 88.0%

1-(4-chlorobenzoyl)thiosemicarbazide (64310-32-3) → 5-(4-chloro-phenyl)-2,4-dihydro-[1,2,4]triazole-3-thione (26028-65-9)

Guidance literature:

With sodium hydroxide; In water; Reflux;

DOI:10.1016/j.bioorg.2019.01.005

Reference yield: 86.7%

1-(4-chlorobenzoyl)thiosemicarbazide (64310-32-3) → 5-(4-chlorophenyl)-3-mercapto-1,2,4-triazole (26028-65-9)

Guidance literature:

With sodium hydroxide; for 2h; Reflux;

upstream raw materials:

1-(4-chlorobenzoyl)thiosemicarbazide

p-chlorobenzoyl isothiocyanate

4-chloro-benzoyl chloride

para-chlorobenzoic acid

Downstream raw materials:

2-(4-Chloro-phenyl)-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b][1,3]thiazin-6-ol

3-Acetonylthio-5-(4-chlorphenyl)-1,2,4-triazol

1-<3-(4-chlorophenyl)-1H-1,2,4-triazol-5-ylthio>-2-nitrobenzene

3-(4-chlorophenyl)-5-(prop-2-yn-1-ylthio)-1H-1,2,4-triazole

Refernces

• 1、 -. "Dammarane sapogenin derivative and preparation method and application thereof". Paragraph 0069; 0161-0163; 0209-0211; 0227-0229. . Retrieved 2020/10/04.
• 2、 Yuan, Chen,Yan, Jie,Song, Chen,Yang, Fan,Li, Chao,Wang, Cheng,Su, Huiling,Chen, Wei,Wang, Lijiao,Wang, Zhouyu,Qian, Shan,Yang, Lingling. "Discovery of [1,2,4]triazole derivatives as new metallo-β-lactamase inhibitors". . . Retrieved 2020/01/11.