3-(2-fluorophenyl)-1H-1,2,4-triazol-5-amine hydrochloride - ≥95% , CAS No.1251922-61-8

CAS: 1251922-61-8 Cat. No.: F937038 Peso molecular: 214.630 Número EC: 871-958-2

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C2=NC(=NN2)N)F.Cl
• IUPAC Name: 5-(2-fluorophenyl)-1H-1,2,4-triazol-3-amine;hydrochloride
• InChIKey: PDMOZDGYYXXORS-UHFFFAOYSA-N
• INCHI: 1S/C8H7FN4.ClH/c9-6-4-2-1-3-5(6)7-11-8(10)13-12-7;/h1-4H,(H3,10,11,12,13);1H
• Peso molecular: 214.630

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Amine - Organofluoride - Organohalogen compound - Organonitrogen compound - Primary amine - Hydrochloride - Hydrocarbon derivative - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 214.630 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 214.042 Da
• Monoisotopic Mass: 214.042 Da
• Topological Polar Surface Area: 67.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 178.000
• 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: 2

XLogP3