Basic information
- CAS
77896-41-4- Standard SMILES
Cc1c[n+]([O-])n(-c2ccccc2)n1- InChIKey
RHDDSMYWBSVLBS-UHFFFAOYSA-N- Molecular formula
- C9H9N3O
- Average molar mass
- 175.19 g/mol
- Monoisotopic mass
- 175.07456192
Names & identifiers
- Preferred name
- 4-Methyl-1-oxo-2-phenyl-2H-1lambda~5~,2,3-triazole
- IUPAC
- 4-methyl-1-oxido-2-phenyltriazol-1-ium
Names & synonyms
77896-41-4NSC3511624-Methyl-1-oxo-2-phenyl-2H-1lambda~5~,2,3-triazoleDTXSID80319824NSC-3511624-methyl-2-phenyl-2h-[1,2,3]triazole 1-oxide
Database identifiers
- CAS
77896-41-4- PubChem CID
- 336504
- DTXSID
DTXSID80319824- Nikkaji
- J495.347I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 43.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 170
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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