4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile
Basic information
- CAS
103962-24-9- Standard SMILES
N#Cc1ccc(C(=O)Cn2cncn2)cc1- InChIKey
HESQOOGWZWYVSZ-UHFFFAOYSA-N- Molecular formula
- C11H8N4O
- Average molar mass
- 212.21 g/mol
- Monoisotopic mass
- 212.06981089
Names & identifiers
- Preferred name
- 4-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrile
- IUPAC
- 4-[2-(1,2,4-triazol-1-yl)acetyl]benzonitrile
Names & synonyms
103962-24-94-[(1H-1,2,4-Triazol-1-yl)acetyl]benzonitrileSCHEMBL9808667DTXSID60550410
Database identifiers
- CAS
103962-24-9- PubChem CID
- 13816004
- DTXSID
DTXSID60550410
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 300
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Compound notes
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