4-Bromo-2-(4-fluorophenyl)-6-methyl-2H-benzo[d][1,2,3]triazol-5-amine , CAS No.952948-67-3

CAS: 952948-67-3 Cat. No.: B989463 PubChem CID: 17609390

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=CC2=NN(N=C2C(=C1N)Br)C3=CC=C(C=C3)F
• IUPAC Name: 4-bromo-2-(4-fluorophenyl)-6-methylbenzotriazol-5-amine
• InChIKey: GEXPQAXWTYOBRK-UHFFFAOYSA-N
• INCHI: 1S/C13H10BrFN4/c1-7-6-10-13(11(14)12(7)16)18-19(17-10)9-4-2-8(15)3-5-9/h2-6H,16H2,1H3
• Isomeric SMILES: CC1=CC2=NN(N=C2C(=C1N)Br)C3=CC=C(C=C3)F
• PubChem CID: 17609390

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,3-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,3-triazoles
• Alternative Parents: Benzotriazoles 2-bromoanilines Fluorobenzenes Aryl fluorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,3-triazole - Benzotriazole - 2-bromoaniline - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Primary amine - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyl-1,2,3-triazoles. These are organic compounds containing a 1,2,3-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: 321.150 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 320.007 Da
• Monoisotopic Mass: 320.007 Da
• Topological Polar Surface Area: 56.700 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 324.000
• 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