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3-(4-Chlorophenyl)-1,2,4-triazole-5-thiol - 97%, high purity , CAS No.26028-65-9
Basic Description
Synonyms
26028-65-9 | 5-(4-chlorophenyl)-4H-1,2,4-triazole-3-thiol | 5-(4-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione | s-Triazole-3-thiol, 5-(p-chlorophenyl)- | 5-(4-Chlorophenyl)-2,4-dihydro-[1,2,4]-triazole-3-thione | CHEMBL22794 | 3H-1,2,4-Triazole-3-thione, 5-(4-ch
Specifications & Purity
≥97%
Storage Temp
Room temperature
Shipped In
Normal
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Triazoles
Intermediate Tree Nodes
Phenyltriazoles
Direct Parent
Phenyl-1,2,4-triazoles
Alternative Parents
Chlorobenzenes Aryl chlorides Triazolines Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
Phenyl-1,2,4-triazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Triazoline - Heteroaromatic compound - Azacycle - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organosulfur compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl group.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488191146
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488191146
IUPAC Name
5-(4-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
INCHI
InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
NHEHIODVWGKDFV-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=NC(=S)NN2)Cl
Isomeric SMILES
C1=CC(=CC=C1C2=NC(=S)NN2)Cl
WGK Germany
3
Molecular Weight
211.67
Reaxy-Rn
164476
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=164476&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
211.670 g/mol
XLogP3
2.500
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
210.997 Da
Monoisotopic Mass
210.997 Da
Topological Polar Surface Area
68.500 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
246.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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K1925134