5,6-diphenyl-2,3-dihydro-1,2,4-triazin-3-one

• ChemBase ID: 108676
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: O=c1[nH]nc(c2ccccc2)c(n1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(c(n1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11N3O/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
• InChIKey: VTOJJDGNQGCRLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-diphenyl-2,3-dihydro-1,2,4-triazin-3-one
• IUPAC Traditional name: as-triazin-3-ol, 5,6-diphenyl-
• Synonyms: 5,6-DIPHENYL-3-HYDROXY-1,2,4-TRIAZINE

Database IDs

• CAS Number: 4512-00-9
• EC Number: 224-833-6
• PubChem SID: 162094625
• PubChem CID: 20601

CALCULATED PROPERTIES

• Acid pKa: 9.044016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9137368
• LogD (pH = 7.4): 2.9052234
• Log P: 2.913848
• Molar Refractivity: 72.6296 cm^3
• Polarizability: 27.35101 Å^3
• Polar Surface Area: 53.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: XZ2852000

DETAILS

MP Biomedicals - 05208289

MP Biomedicals Rare Chemical collection