2-(5-piperidin-4-yl-4{H}-1，2，4-triazol-3-yl)pyridine , CAS No.868280-68-6

CAS: 868280-68-6 Cat. No.: P692572 Peso molecular: 229.28 PubChem CID: 4913265

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Propiedades del producto

• ALogP: 0.8

Nombres e identificadores

• Sonrisas canónicas: C1CNCCC1C2=NC(=NN2)C3=CC=CC=N3
• IUPAC Name: 2-(5-piperidin-4-yl-1H-1,2,4-triazol-3-yl)pyridine
• InChIKey: QITDVUFBATVFRV-UHFFFAOYSA-N
• INCHI: 1S/C12H15N5/c1-2-6-14-10(3-1)12-15-11(16-17-12)9-4-7-13-8-5-9/h1-3,6,9,13H,4-5,7-8H2,(H,15,16,17)
• Isómeros SMILES: C1CNCCC1C2=NC(=NN2)C3=CC=CC=N3
• PubChem CID: 4913265
• Peso molecular: 229.28

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyridyltriazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyl-1,2,4-triazoles
• Alternative Parents: Aralkylamines Piperidines Triazoles Heteroaromatic compounds Dialkylamines Azacyclic compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyl-1,2,4-triazole - Aralkylamine - Piperidine - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Azacycle - Secondary amine - Secondary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridyl-1,2,4-triazoles. These are organic compounds containing a pyridine ring attached to a 1,2,4-triazole ring.
• 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: 229.280 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 229.133 Da
• Monoisotopic Mass: 229.133 Da
• Topological Polar Surface Area: 66.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 241.000
• 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