Basic information
- Standard SMILES
CSc1c2c(=O)n(C)c(=O)n(CC(C)(C)C)c2nn1Cc1ccc(-n2cncn2)cc1- InChIKey
ZKQRQYSVXAXYGD-UHFFFAOYSA-N- Molecular formula
- C21H25N7O2S
- Average molar mass
- 439.5 g/mol
- Monoisotopic mass
- 439.17904424
Names & identifiers
- Preferred name
- 2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-5-methyl-3-(methylthio)-7-neopentyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
- IUPAC
- 7-(2,2-dimethylpropyl)-5-methyl-3-methylsulfanyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrazolo[3,4-d]pyrimidine-4,6-dione
Names & synonyms
SCHEMBL676509ZKQRQYSVXAXYGD-UHFFFAOYSA-N2-(4-(1H-1,2,4-triazol-1-yl)benzyl)-5-methyl-3-(methylthio)-7-neopentyl-2H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
Database identifiers
- PubChem CID
- 46209402
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 679
Related reactions
2 records
Compound notes
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