2-(4-Chlorophenyl)-2,3-dihydro-4h-1,2,3-triazol-4-one 1-oxide
Basic information
- CAS
52478-32-7- Standard SMILES
O=c1c[n+]([O-])n(-c2ccc(Cl)cc2)[nH]1- InChIKey
IKOPROZOCLHAOJ-UHFFFAOYSA-N- Molecular formula
- C8H6ClN3O2
- Average molar mass
- 211.6 g/mol
- Monoisotopic mass
- 211.0148541
Names & identifiers
- Preferred name
- 2-(4-Chlorophenyl)-2,3-dihydro-4h-1,2,3-triazol-4-one 1-oxide
- IUPAC
- 2-(4-chlorophenyl)-3-oxido-1H-triazol-3-ium-5-one
Names & synonyms
52478-32-72-(4-chlorophenyl)-2,3-dihydro-4h-1,2,3-triazol-4-one 1-oxideDTXSID00301024RefChem:252175DTXCID50252158NSC140596SCHEMBL11743140NSC-140596DS-0033482-(4-Chlorophenyl)-1-oxo-2,3-dihydro-4H-1lambda~5~,2,3-triazol-4-one2-(4-chlorophenyl)-3-oxido-1,2-diaza-3-azoniacyclopent-3-en-5-one
Database identifiers
- CAS
52478-32-7- PubChem CID
- 284579
- DTXSID
DTXSID00301024
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 274
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Compound notes
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