3-(5-(3,4-Dihydroxy-5-nitrophenyl)-1,2,4-triazin-3-yl)-2-(trifluoromethyl)pyridine 1-oxide
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Basic information
- Standard SMILES
O=[N+]([O-])c1cc(-c2cnnc(-c3ccc[n+]([O-])c3C(F)(F)F)n2)cc(O)c1O- InChIKey
BQOYJHNSVVPTLC-UHFFFAOYSA-N- Molecular formula
- C15H8F3N5O5
- Average molar mass
- 395.25 g/mol
- Monoisotopic mass
- 395.04775286
Names & identifiers
- Preferred name
- 3-(5-(3,4-Dihydroxy-5-nitrophenyl)-1,2,4-triazin-3-yl)-2-(trifluoromethyl)pyridine 1-oxide
- IUPAC
- 3-nitro-5-[3-[1-oxido-2-(trifluoromethyl)pyridin-1-ium-3-yl]-1,2,4-triazin-5-yl]benzene-1,2-diol
Names & synonyms
3-(5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-triazin-3-yl)-2-(trifluoromethyl)pyridine 1-oxideSCHEMBL1447470CVVHMBZOLYPLIH-UHFFFAOYSA-N
Database identifiers
- PubChem CID
- 136378014
Properties
Computed structural propertiesFilling in
- XLogP
- 1
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 2
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 565
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Related reactions
2 records
Compound notes
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