5-[3-(Trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidine , CAS No.75175-86-9

CAS: 75175-86-9 Cat. No.: T1246730 Peso molecular: 264.21 PubChem CID: 1478146

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(=C1)C(F)(F)F)C2=NC3=NC=NN3C=C2
• IUPAC Name: 5-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
• InChIKey: URRYYGDLCAUJOJ-UHFFFAOYSA-N
• INCHI: 1S/C12H7F3N4/c13-12(14,15)9-3-1-2-8(6-9)10-4-5-19-11(18-10)16-7-17-19/h1-7H
• Isómeros SMILES: C1=CC(=CC(=C1)C(F)(F)F)C2=NC3=NC=NN3C=C2
• PubChem CID: 1478146
• Peso molecular: 264.21

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Trifluoromethylbenzenes Triazolopyrimidines Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Trifluoromethylbenzene - Triazolopyrimidine - Monocyclic benzene moiety - Benzenoid - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organopnictogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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: 264.210 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 264.062 Da
• Monoisotopic Mass: 264.062 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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