8-(piperidin-1-ylsulfonyl)[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one , CAS No.1291486-82-2

CAS: 1291486-82-2 Cat. No.: P1231206 Molecular Weight: 282.32

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1CCN(CC1)S(=O)(=O)C2=CC=CN3C2=NNC3=O
• IUPAC Name: 8-piperidin-1-ylsulfonyl-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• InChIKey: CYCUNAYNFLMAPC-UHFFFAOYSA-N
• INCHI: 1S/C11H14N4O3S/c16-11-13-12-10-9(5-4-8-15(10)11)19(17,18)14-6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,13,16)
• Molecular Weight: 282.32

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles
        • Level5 Triazolones
          • Level6 Aryl 1,2,4-triazolones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Triazolones
• Direct Parent: Aryl 1,2,4-triazolones
• Alternative Parents: Pyridinesulfonamides Triazolopyridines Pyridinones Piperidines Organosulfonamides Sulfonyls Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl 1,2,4-triazol-3-one - Pyridine-3-sulfonamide - Triazolopyridine - Pyridinone - Piperidine - Pyridine - Organosulfonic acid amide - Sulfonyl - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Heteroaromatic compound - Azacycle - Organic oxide - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl 1,2,4-triazolones. These are aromatic heterocyclic compounds containing a 1,2,4-triazolone moiety that is substituted at the 5-position with an aryl 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

Chemical and Physical Properties

• Molecular Weight: 282.320 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 282.079 Da
• Monoisotopic Mass: 282.079 Da
• Topological Polar Surface Area: 90.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 594.000
• 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