Basic information
- Standard SMILES
CC(C)(C)c1nc(=O)c2nnn(Cc3ccccc3Cl)c2[nH]1- InChIKey
KBVIKMZREJBWLK-UHFFFAOYSA-N- Molecular formula
- C15H16ClN5O
- Average molar mass
- 317.77 g/mol
- Monoisotopic mass
- 317.1043378
Names & identifiers
- Preferred name
- 5-tert-butyl-3-[(2-chlorophenyl)methyl]-4H-triazolo[4,5-d]pyrimidin-7-one
- IUPAC
- 5-tert-butyl-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
Names & synonyms
SCHEMBL14911524SCHEMBL17731782KBVIKMZREJBWLK-UHFFFAOYSA-N5-tert-butyl-3-[(2-chlorophenyl)methyl]-4H-triazolo[4,5-d]pyrimidin-7-one5-tert-butyl-3-(2-chlorobenzyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidin-7(4H)-one
Database identifiers
- PubChem CID
- 136387763
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 72.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 475
Related reactions
4 records
Compound notes
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