1,2,4-Benzotriazine, 1,4-dioxide
Basic information
- CAS
121135-31-7- Standard SMILES
O=[n+]1cnn([O-])c2ccccc21- InChIKey
GTLQQCMKADHZLK-UHFFFAOYSA-N- Molecular formula
- C7H5N3O2
- Average molar mass
- 163.13 g/mol
- Monoisotopic mass
- 163.03817641
Names & identifiers
- Preferred name
- 1,2,4-Benzotriazine, 1,4-dioxide
- IUPAC
- 1-oxido-1,2,4-benzotriazin-4-ium 4-oxide
Names & synonyms
1,2,4-Benzotriazine, 1,4-dioxideSR 4482121135-31-7DTXSID00153166RefChem:214894DTXCID0075657NSC6191471,2,4-Benzotriazine 1,4-dioxideSCHEMBL1274568CHEMBL1990188NSC-619147NCI60_005692
Show more names
1,4-dioxido-1,2,4-benzotriazine-1,4-diium4-Oxo-1,2,4-benzotriazin-4-ium-1(4H)-olate1.Lambda.~5~,2,4.lambda.~5~-Benzotriazine-1,4-diol
Database identifiers
- CAS
121135-31-7- PubChem CID
- 358960
- DTXSID
DTXSID00153166- ChEMBL
CHEMBL1990188- Nikkaji
- J2.684.720F
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 58.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 229
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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