2-mercapto-6-{[(1-phenyl-1H-tetraazol-5-yl)thio]methyl}-4-pyrimidinol , CAS No.673445-18-6

CAS: 673445-18-6 Cat. No.: M984629 Molecular Weight: 318.400

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)N2C(=NN=N2)SCC3=CC(=O)NC(=S)N3
• IUPAC Name: 6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-2-sulfanylidene-1H-pyrimidin-4-one
• InChIKey: CEEOZYNKLPSETG-UHFFFAOYSA-N
• INCHI: 1S/C12H10N6OS2/c19-10-6-8(13-11(20)14-10)7-21-12-15-16-17-18(12)9-4-2-1-3-5-9/h1-6H,7H2,(H2,13,14,19,20)
• Molecular Weight: 318.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Tetrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Tetrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenyltetrazoles and derivatives
• Alternative Parents: 2-Thiopyrimidines Alkylarylthioethers Pyrimidones Pyrimidinethiones Benzene and substituted derivatives Hydropyrimidines Vinylogous amides Heteroaromatic compounds Lactams Thioureas Sulfenyl compounds Azacyclic compounds Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenyltetrazole - Aryl thioether - 2-thiopyrimidine - Pyrimidinethione - Thiopyrimidine - Pyrimidone - Alkylarylthioether - Monocyclic benzene moiety - Hydropyrimidine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous amide - Lactam - Thiourea - Thioether - Azacycle - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenyltetrazoles and derivatives. These are compounds containing a phenyltetrazole skeleton, which consists of a tetrazole bound to a phenyl 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: 318.400 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 318.036 Da
• Monoisotopic Mass: 318.036 Da
• Topological Polar Surface Area: 142.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 451.000
• 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