1-Methyl-3-phenyl-1,2,4-triazin-5-one
Basic information
- CAS
113342-81-7- Standard SMILES
C[n+]1cc([O-])nc(-c2ccccc2)n1- InChIKey
FLCOKUAQUUFKPA-UHFFFAOYSA-N- Molecular formula
- C10H9N3O
- Average molar mass
- 187.2 g/mol
- Monoisotopic mass
- 187.07456192
Overview
structure given in first source
Names & identifiers
- Preferred name
- 1-Methyl-3-phenyl-1,2,4-triazin-5-one
- IUPAC
- 1-methyl-3-phenyl-1,2,4-triazin-1-ium-5-olate
- English name
- 1-methyl-3-phenyl-1,2,4-triazin-5-one
- Molecular weight
- 0
Names & synonyms
MPTO1-Methyl-3-phenyl-1,2,4-triazin-5-one113342-81-71-Methyl-3-phenyl-1,2-4-triazinium-5-olateRefChem:762751-methyl-3-phenyl-1,2,4-triazin-1-ium-5-olateSCHEMBL293560011,2,4-Triazinium, 2,5-dihydro-1-methyl-5-oxo-3-phenyl-, hydroxide, inner salt
Database identifiers
- CAS
113342-81-7- PubChem CID
- 124228
- Nikkaji
- J367.705B
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 52.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 182
Physicochemical properties
- Melting point
- 199 · 199-200 °C
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Related reactions
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Compound notes
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