3-(Difluoromethyl)-8-(trifluoromethyl)[1,2,4]triazolo[4,3-a]pyridine , CAS No.477871-44-6

CAS: 477871-44-6 Cat. No.: D1254040 Peso molecular: 237.13 PubChem CID: 1491287

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CN2C(=NN=C2C(F)F)C(=C1)C(F)(F)F
• IUPAC Name: 3-(difluoromethyl)-8-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridine
• InChIKey: IXNLNZKUZJOGKO-UHFFFAOYSA-N
• INCHI: 1S/C8H4F5N3/c9-5(10)7-15-14-6-4(8(11,12)13)2-1-3-16(6)7/h1-3,5H
• Isómeros SMILES: C1=CN2C(=NN=C2C(F)F)C(=C1)C(F)(F)F
• PubChem CID: 1491287
• Peso molecular: 237.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazolopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazolopyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazolopyridines
• Alternative Parents: Pyridines and derivatives Triazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Triazolopyridine - Pyridine - Azole - Triazole - 1,2,4-triazole - Heteroaromatic compound - Azacycle - Alkyl halide - Organic nitrogen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazolopyridines. These are compounds containing a triazole ring fused to a pyridine ring. Triazole is a five-membered ring consisting of two carbon atoms and three nitrogen atoms. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.
• 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: 237.130 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 237.033 Da
• Monoisotopic Mass: 237.033 Da
• Topological Polar Surface Area: 30.200 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 257.000
• 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