Basic information
- Standard SMILES
O=C(Cn1nc(Br)nc1-c1ccccc1)N1CCN(c2ncccn2)CC1- InChIKey
DWCQVUAAFLYTLV-UHFFFAOYSA-N- Molecular formula
- C18H18BrN7O
- Average molar mass
- 428.3 g/mol
Names & identifiers
- Preferred name
- 2-(3-Bromo-5-phenyl-(1,2,4)triazol-1-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone
- IUPAC
- 2-(3-bromo-5-phenyl-1,2,4-triazol-1-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
Names & synonyms
SCHEMBL15106769DWCQVUAAFLYTLV-UHFFFAOYSA-N2-(3-bromo-5-phenyl-(1,2,4)triazol-1-yl)-1-(4-pyrimidin-2-yl-piperazin-1-yl)-ethanone
Database identifiers
- PubChem CID
- 86690171
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 80 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 490
Related reactions
2 records
Compound notes
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