Basic information
- Standard SMILES
CSc1nnc(C)c(=O)n1Cc1ccccc1C#N- InChIKey
NYMDLMRITIHCPN-UHFFFAOYSA-N- Molecular formula
- C13H12N4OS
- Average molar mass
- 272.33 g/mol
- Monoisotopic mass
- 272.07318219
Names & identifiers
- Preferred name
- 2-((6-methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl)benzonitrile
- IUPAC
- 2-[(6-methyl-3-methylsulfanyl-5-oxo-1,2,4-triazin-4-yl)methyl]benzonitrile
Names & synonyms
SCHEMBL2020260NYMDLMRITIHCPN-UHFFFAOYSA-N2-((6-methyl-3-(methylthio)-5-oxo-1,2,4-triazin-4(5H)-yl)methyl)benzonitrile
Database identifiers
- PubChem CID
- 58328534
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 94.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 476
Related reactions
4 records
Compound notes
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