7-Amino-2-(4-chlorophenyl)[1,2,4]triazolo[1,5-a]pyrimidin-5(4H)-one , CAS No.1354764-81-0

CAS: 1354764-81-0 Cat. No.: A1277820 Peso molecular: 261.67 Número EC: 846-939-7

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=NN3C(=CC(=O)NC3=N2)N)Cl
• IUPAC Name: 7-amino-2-(4-chlorophenyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
• InChIKey: HHEGPLQDCOLCQZ-UHFFFAOYSA-N
• INCHI: 1S/C11H8ClN5O/c12-7-3-1-6(2-4-7)10-15-11-14-9(18)5-8(13)17(11)16-10/h1-5H,13H2,(H,14,15,16,18)
• Peso molecular: 261.67

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: Triazolopyrimidines Pyrimidones Chlorobenzenes Aminopyrimidines and derivatives Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Primary amines Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Triazolopyrimidine - Aminopyrimidine - Chlorobenzene - Halobenzene - Pyrimidone - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Azacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Primary amine - Organic nitrogen compound - Aromatic heteropolycyclic 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: 261.670 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 261.042 Da
• Monoisotopic Mass: 261.042 Da
• Topological Polar Surface Area: 85.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 380.000
• 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