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

Base Information

• Chemical Name: 5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol
• CAS No.: 117320-61-3
• Molecular Formula: C8H6ClN3S
• Molecular Weight: 211.675
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40353724
• Wikidata: Q82131467
• Pharos Ligand ID: MJG4H53XFCRZ
• ChEMBL ID: CHEMBL1352830
• Mol file: 117320-61-3.mol

Synonyms:5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol;117320-61-3;5-(3-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione;ASISCHEM D51170;MLS-0237172.0001;3-(3-chlorophenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione;5-(3-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione;MLS000710770;cid_749987;CHEMBL1352830;BDBM46612;DTXSID40353724;HMS2643A05;KUC104345N;BBL012650;BBL035688;KSC-10-46;MFCD08691555;STK803295;STK827867;AKOS000295714;AKOS000593527;SMR000280537;VS-03437;VS-13198;EU-0012755;AG-690/11741280;SR-01000500474;SR-01000500474-1;3-(3-chlorophenyl)-1,4-dihydro-1,2,4-triazole-5-thione

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

Chemical Property:

• Vapor Pressure: 0.000651mmHg at 25°C
• Boiling Point: 309.1°C at 760 mmHg
• Flash Point: 140.8°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: 254

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)C2=NC(=S)NN2

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

There total 8 articles about 5-(3-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: 90.0%

2-(3-chlorobenzoyl)hydrazinecarbothioamide (881-74-3) → 5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol (117320-61-3)

Guidance literature:

With sodium hydroxide;

DOI:10.1016/j.biopha.2017.07.139

Reference yield:

2-(3-chlorobenzoyl)hydrazinecarbothioamide (881-74-3) → C8H6ClN3S (117320-61-3)

Guidance literature:

With sodium hydroxide; In water; for 2h; Reflux;

DOI:10.1080/00397911.2014.918146

Reference yield:

3-chlorobenzhydrazide (1673-47-8) → 5-(3-chlorophenyl)-4H-1,2,4-triazole-3-thiol (117320-61-3)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrogenchloride / water

2: sodium hydroxide / Reflux

With hydrogenchloride; sodium hydroxide; In water;

DOI:10.5012/jkcs.2010.54.6.731

upstream raw materials:

2-(3-chlorobenzoyl)hydrazinecarbothioamide

3-chlorobenzhydrazide

3-chlorobenzoate

methyl 3-chlorobenzoate

Downstream raw materials:

5-methylthiazolo<3,2-b>-2-m-chlorophenyl-s-triazole

5-m-chlorophenyl-3-(β-D-glucopyranosylthio)-1,2,4-triazole

5-m-chlorophenyl-3-(2,3,4,6-tetra-O-acetyl-β-D-glucopyranosylthio)-1,2,4-triazole

diethyl (3-((5-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl)thio)propyl)phosphonate

Refernces

• 1、 Channar, Pervaiz Ali,Saeed, Aamer,Larik, Fayaz Ali,Rashid, Sajid,Iqbal, Qaiser,Rozi, Maryam,Younis, Saima,Mahar, Jamaluddin. "Design and synthesis of 2,6-di(substituted phenyl)thiazolo[3,2-b]-1,2,4-triazoles as α-glucosidase and α-amylase inhibitors, co-relative Pharmacokinetics and 3D QSAR and risk analysis". . p. 499 - 513. Retrieved 2017/08/08.
• 2、 Murty, Madugula S.R.,Katiki, Mohana R.,Rao, Busam R.,Narayanan, Sai S.,Anto, Ruby J.,Buddana, Sudhreer K.,Prakasham, Reddy S.,Devi, Bethala L.A.P.,Prasad, Rachapudi B.N.. "An efficient nonconventional glycerol-based solid acid catalyzed synthesis and biological evaluation of phosphonate conjugates of 1,2,4-triazole thiones". . p. 968 - 981. Retrieved 2016/10/31.