7-methyl-2-(4-methylphenyl)-2,3-dihydro-1,2,4-benzotriazin-3-one

• ChemBase ID: 59162
• Molecular Formular: C15H13N3O
• Molecular Mass: 251.28322
• Monoisotopic Mass: 251.10586205
• SMILES: n1n(c(=O)nc2c1cc(cc2)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc2cc(C)ccc2nc1=O
• InChI: InChI=1S/C15H13N3O/c1-10-3-6-12(7-4-10)18-15(19)16-13-8-5-11(2)9-14(13)17-18/h3-9H,1-2H3
• InChIKey: LQVNYLIPONIZNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-(4-methylphenyl)-2,3-dihydro-1,2,4-benzotriazin-3-one
• IUPAC Traditional name: 7-methyl-2-(4-methylphenyl)-1,2,4-benzotriazin-3-one
• Synonyms: 7-Methyl-2-(4-methylphenyl)-1,2,4-benzotriazin-3(2H)-one

Database IDs

• MDL Number: MFCD18064564
• PubChem SID: 162063925
• PubChem CID: 51342171

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1716976
• LogD (pH = 7.4): 3.1716976
• Log P: 3.1716976
• Molar Refractivity: 75.7333 cm^3
• Polarizability: 27.52358 Å^3
• Polar Surface Area: 45.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false