Basic information
- CAS
113293-11-1- Standard SMILES
O=c1c2ccccc2cc(-n2cncn2)n1-c1ccc(Cl)cc1- InChIKey
BQYBSAIHUXFXNF-UHFFFAOYSA-N- Molecular formula
- C17H11ClN4O
- Average molar mass
- 322.7 g/mol
- Monoisotopic mass
- 322.0621387
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)isoquinolin-1(2H)-one
- IUPAC
- 2-(4-chlorophenyl)-3-(1,2,4-triazol-1-yl)isoquinolin-1-one
Names & synonyms
113293-11-12-(4-Chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)isoquinolin-1(2H)-oneSCHEMBL10565181DTXSID80601817
Database identifiers
- CAS
113293-11-1- PubChem CID
- 20030123
- DTXSID
DTXSID80601817
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 51 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 489
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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