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5-(4-Chlorophenyl)-1H-1，2，4-triazol-3-amine - ≥95%, high purity , CAS No.98554-00-8
Basic Description
Specifications & Purity
≥95%
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 Heteroaromatic compounds Azacyclic compounds Primary amines Organopnictogen 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 - Heteroaromatic compound - Azacycle - Organochloride - Organohalogen compound - Primary amine - Amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen 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)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
5-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
INCHI
InChI=1S/C8H7ClN4/c9-6-3-1-5(2-4-6)7-11-8(10)13-12-7/h1-4H,(H3,10,11,12,13)
InChIKey
ZZDNYRLLRFJEDN-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C2=NC(=NN2)N)Cl
Isomeric SMILES
C1=CC(=CC=C1C2=NC(=NN2)N)Cl
PubChem CID
691412
Molecular Weight
194.62
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Molecular Weight
194.620 g/mol
XLogP3
1.900
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
194.036 Da
Monoisotopic Mass
194.036 Da
Topological Polar Surface Area
67.600 Ų
Heavy Atom Count
13
Formal Charge
0
Complexity
170.000
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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