Basic information
- Standard SMILES
CN1CCN(c2nc(C(C)(C)C)nc3c2nnn3Cc2ccccc2Cl)CC1- InChIKey
HQVWYBIQCFDWHP-UHFFFAOYSA-N- Molecular formula
- C20H26ClN7
- Average molar mass
- 399.9 g/mol
- Monoisotopic mass
- 399.1938216
Names & identifiers
- Preferred name
- 5-tert-Butyl-3-(2-chloro-benzyl)-7-(4-methyl-piperazin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
- IUPAC
- 5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
Names & synonyms
SCHEMBL14911811HQVWYBIQCFDWHP-UHFFFAOYSA-N5-tert-Butyl-3-(2-chloro-benzyl)-7-(4-methyl-piperazin-1-yl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
Database identifiers
- PubChem CID
- 71557066
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 63 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 519
Related reactions
2 records
Compound notes
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