9-methyl-2-(methylsulfanyl)-4H-pyrido[1,2-a][1,3,5]triazin-4-one , CAS No.306979-12-4

CAS: 306979-12-4 Cat. No.: M1230287 Molecular Weight: 207.25 PubChem CID: 2768997

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=CC=CN2C1=NC(=NC2=O)SC
• IUPAC Name: 9-methyl-2-methylsulfanylpyrido[1,2-a][1,3,5]triazin-4-one
• InChIKey: WGAWPEDAJWIZPM-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3OS/c1-6-4-3-5-12-7(6)10-8(14-2)11-9(12)13/h3-5H,1-2H3
• Isomeric SMILES: CC1=CC=CN2C1=NC(=NC2=O)SC
• PubChem CID: 2768997
• Molecular Weight: 207.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Triazines
      • Subclass 1,3,5-triazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Triazines
• Subclass: 1,3,5-triazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylthio-s-triazines
• Alternative Parents: Alkyl-2-thio-S-triazines Triazinones Methylpyridines Alkylarylthioethers Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Methylthio-s-triazine - Alkyl-2-thio-s-triazine - Aryl thioether - Triazinone - Alkylarylthioether - Methylpyridine - Pyridine - Heteroaromatic compound - Thioether - Sulfenyl compound - Azacycle - Organopnictogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as methylthio-s-triazines. These are aromatic compounds containing a 1,3,5-triazine ring that is substituted at the 2-position with a methylthio 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: 207.250 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 207.047 Da
• Monoisotopic Mass: 207.047 Da
• Topological Polar Surface Area: 70.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 406.000
• 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