2-[8-Chloro-6-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzenecarboxylic acid , CAS No.672951-21-2

CAS: 672951-21-2 Cat. No.: C965865 Molecular Weight: 341.68 PubChem CID: 3811294

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)C2=NN=C3N2C=C(C=C3Cl)C(F)(F)F)C(=O)O
• IUPAC Name: 2-[8-chloro-6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]benzoic acid
• InChIKey: KMMWGFVFICSUDA-UHFFFAOYSA-N
• INCHI: 1S/C14H7ClF3N3O2/c15-10-5-7(14(16,17)18)6-21-11(19-20-12(10)21)8-3-1-2-4-9(8)13(22)23/h1-6H,(H,22,23)
• Isomeric SMILES: C1=CC=C(C(=C1)C2=NN=C3N2C=C(C=C3Cl)C(F)(F)F)C(=O)O
• PubChem CID: 3811294
• Molecular Weight: 341.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Triazolopyridines Benzoic acids Benzoyl derivatives Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Benzoic acid or derivatives - Benzoic acid - Triazolopyridine - Benzoyl - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic 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.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 341.670 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 341.018 Da
• Monoisotopic Mass: 341.018 Da
• Topological Polar Surface Area: 67.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 465.000
• 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