diphenyl-1,2,4-triazin-5-ol

• ChemBase ID: 42079
• Molecular Formular: C15H11N3O
• Molecular Mass: 249.26734
• Monoisotopic Mass: 249.09021199
• SMILES: n1c(c(nnc1c1ccccc1)c1ccccc1)O
• Canonical SMILES: Oc1nc(nnc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H11N3O/c19-15-13(11-7-3-1-4-8-11)17-18-14(16-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
• InChIKey: OVBZXBMCQXEFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl-1,2,4-triazin-5-ol
• IUPAC Traditional name: diphenyl-1,2,4-triazin-5-ol
• Synonyms: 3,6-Diphenyl-1,2,4-triazin-5-ol

Database IDs

• CAS Number: 36214-25-2
• MDL Number: MFCD07755895
• PubChem SID: 162046842
• PubChem CID: 569002

CALCULATED PROPERTIES

• Acid pKa: 11.829403
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6534307
• LogD (pH = 7.4): 3.653419
• Log P: 3.6534348
• Molar Refractivity: 85.0553 cm^3
• Polarizability: 29.55991 Å^3
• Polar Surface Area: 58.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266 °C; 264-266°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%