2-Benzyl-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)butan-1-one
Basic information
- CAS
110577-50-9- Standard SMILES
CC(C)(C)C(Cc1ccccc1)C(=O)n1cncn1- InChIKey
HYPBGZBEHCICEJ-UHFFFAOYSA-N- Molecular formula
- C15H19N3O
- Average molar mass
- 257.33 g/mol
- Monoisotopic mass
- 257.15281224
Names & identifiers
- Preferred name
- 2-Benzyl-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)butan-1-one
- IUPAC
- 2-benzyl-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-1-one
Names & synonyms
110577-50-92-benzyl-3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)butan-1-oneDTXSID709117551H-1,2,4-Triazole, 1-(3,3-dimethyl-1-oxo-2-(phenylmethyl)butyl)-
Database identifiers
- CAS
110577-50-9- PubChem CID
- 184239
- DTXSID
DTXSID70911755
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 47.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 305
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Compound notes
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