diphenyl-1,2,4-triazin-3-ol

• ChemBase ID: 42234
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: c1(nnc(nc1c1ccccc1)O)c1ccccc1
• Canonical SMILES: Oc1nnc(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: diphenyl-1,2,4-triazin-3-ol
• IUPAC Traditional name: as-triazin-3-ol, 5,6-diphenyl-
• Synonyms: 5,6-Diphenyl-1,2,4-triazin-3-ol; diphenyl-1,2,4-triazin-3-ol

Database IDs

• CAS Number: 4512-00-9
• MDL Number: MFCD00014640
• PubChem SID: 162046997
• PubChem CID: 20601

CALCULATED PROPERTIES

• Acid pKa: 10.505056
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5113332
• LogD (pH = 7.4): 3.511
• Log P: 3.5113375
• Molar Refractivity: 74.0409 cm^3
• Polarizability: 30.27565 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C; 224 - 225 °C; 224-225°C
• Hydrophobicity(logP): 3.236

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%