4-Amino-6-methyl-3-sulfanyl-4,5-dihydro-1,2,4-triazin-5-one , CAS No.22278-81-5

CAS: 22278-81-5 Cat. No.: A1071761 Peso molecular: 158.18 Número EC: 861-529-8 PubChem CID: 1284234

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=NNC(=S)N(C1=O)N
• IUPAC Name: 4-amino-6-methyl-3-sulfanylidene-2H-1,2,4-triazin-5-one
• InChIKey: BRTAAZXLXLRRFH-UHFFFAOYSA-N
• INCHI: 1S/C4H6N4OS/c1-2-3(9)8(5)4(10)7-6-2/h5H2,1H3,(H,7,10)
• Isómeros SMILES: CC1=NNC(=S)N(C1=O)N
• PubChem CID: 1284234
• Peso molecular: 158.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Triazines
      • Subclass Triazinethiones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Triazines
• Subclass: Triazinethiones
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazinethiones
• Alternative Parents: 1,2,4-triazines Heteroaromatic compounds Lactams Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triazinethione - 1,2,4-triazine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as triazinethiones. These are compounds containing a triazine ring which bears a thioketone 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: 158.180 g/mol
• XLogP3: 0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 158.026 Da
• Monoisotopic Mass: 158.026 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 223.000
• 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