4-Amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one , CAS No.23702-91-2

CAS: 23702-91-2 Cat. No.: A941278 Peso molecular: 248.310

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NN=C(N(C1=O)N)SCC2=CC=CC=C2
• IUPAC Name: 4-amino-3-benzylsulfanyl-6-methyl-1,2,4-triazin-5-one
• InChIKey: XHLVKJHBNALSPP-UHFFFAOYSA-N
• INCHI: 1S/C11H12N4OS/c1-8-10(16)15(12)11(14-13-8)17-7-9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
• Peso molecular: 248.310

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organosulfur compounds
• Clase: Thioethers
• Subclass: Aryl thioethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl thioethers
• Alternative Parents: Alkylarylthioethers Benzene and substituted derivatives 1,2,4-triazines Heteroaromatic compounds Lactams Sulfenyl compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl thioether - Alkylarylthioether - Monocyclic benzene moiety - Triazine - 1,2,4-triazine - Benzenoid - Heteroaromatic compound - Lactam - Sulfenyl compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 248.310 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 248.073 Da
• Monoisotopic Mass: 248.073 Da
• Topological Polar Surface Area: 96.400 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 360.000
• 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