3-(4H-1,2,4-triazol-3-ylthio)pentane-2,4-dione , CAS No.151114-24-8

CAS: 151114-24-8 Cat. No.: H1012850 PubChem CID: 17838744

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(=O)C(C(=O)C)SC1=NC=NN1
• IUPAC Name: 3-(1H-1,2,4-triazol-5-ylsulfanyl)pentane-2,4-dione
• InChIKey: PZIHVSFUMBWKES-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O2S/c1-4(11)6(5(2)12)13-7-8-3-9-10-7/h3,6H,1-2H3,(H,8,9,10)
• Isomeric SMILES: CC(=O)C(C(=O)C)SC1=NC=NN1
• PubChem CID: 17838744

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organosulfur compounds
    • Class Thioethers
      • Subclass Aryl thioethers

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Class: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Beta-diketones Alkylarylthioethers Triazoles Heteroaromatic compounds Ketones Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - 1,3-diketone - 1,3-dicarbonyl compound - Azole - 1,2,4-triazole - Heteroaromatic compound - Ketone - Organoheterocyclic compound - Sulfenyl compound - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by 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: 199.230 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 199.042 Da
• Monoisotopic Mass: 199.042 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 208.000
• 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