4-(3-Pyridyl)-1,2,4-triazolodone-3,5-dione , CAS No.1076199-39-7

CAS: 1076199-39-7 Cat. No.: P957751 PubChem CID: 29986761

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CN=C1)N2C(=O)NNC2=O
• IUPAC Name: 4-pyridin-3-yl-1,2,4-triazolidine-3,5-dione
• InChIKey: URGWWQDHHDSCEI-UHFFFAOYSA-N
• INCHI: 1S/C7H6N4O2/c12-6-9-10-7(13)11(6)5-2-1-3-8-4-5/h1-4H,(H,9,12)(H,10,13)
• Isomeric SMILES: C1=CC(=CN=C1)N2C(=O)NNC2=O
• Alternate CAS: 1076199-39-7
• PubChem CID: 29986761

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridyltriazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridyltriazoles
• Alternative Parents: Urazoles Triazoles Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridyltriazole - Urazole - Heteroaromatic compound - 1,2,4-triazole - Triazole - Azole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridyltriazoles. These are organic compounds containing a pyridine ring attached to a 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

Chemical and Physical Properties

• Molecular Weight: 178.150 g/mol
• XLogP3: -0.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 178.049 Da
• Monoisotopic Mass: 178.049 Da
• Topological Polar Surface Area: 74.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 227.000
• 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