2-(3-oxo-2H,3H-(1,2,4)triazolo(4,3-a)pyridin-2-yl)ethanethioamide - ≥95% , CAS No.1016852-31-5

CAS: 1016852-31-5 Cat. No.: O975510 Molecular Weight: 208.24 EC Number: 996-858-7 PubChem CID: 24710736

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC2=NN(C(=O)N2C=C1)CC(=S)N
• IUPAC Name: 2-(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)ethanethioamide
• InChIKey: ZEYBCNRGCKVFNL-UHFFFAOYSA-N
• INCHI: 1S/C8H8N4OS/c9-6(14)5-12-8(13)11-4-2-1-3-7(11)10-12/h1-4H,5H2,(H2,9,14)
• PubChem CID: 24710736
• Molecular Weight: 208.24

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: Triazolopyridines Pyridinones Thioamides Heteroaromatic compounds Thiocarboxylic acid amides Azacyclic compounds Thiocarbonyl compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl 1,2,4-triazol-3-one - Triazolopyridine - Pyridinone - Pyridine - Thioamide - Heteroaromatic compound - Thiocarboxylic acid amide - Azacycle - Thiocarbonyl group - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Hydrocarbon derivative - Organonitrogen compound - 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: 208.240 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 208.042 Da
• Monoisotopic Mass: 208.042 Da
• Topological Polar Surface Area: 94.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 385.000
• 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