2-(4-phenyl-4H-1,2,4-triazol-3-yl)phenol

• ChemBase ID: 114637
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: c1(n(cnn1)c1ccccc1)c1c(O)cccc1
• Canonical SMILES: Oc1ccccc1c1nncn1c1ccccc1
• InChI: InChI=1S/C14H11N3O/c18-13-9-5-4-8-12(13)14-16-15-10-17(14)11-6-2-1-3-7-11/h1-10,18H
• InChIKey: NJLNYQWIKPAGSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenyl-4H-1,2,4-triazol-3-yl)phenol
• IUPAC Traditional name: 2-(4-phenyl-1,2,4-triazol-3-yl)phenol
• Synonyms: 2-(4-Phenyl-4H-[1,2,4]triazol-3-yl)-phenol

Database IDs

• CAS Number: 25222-62-2
• MDL Number: MFCD00723849
• PubChem SID: 162099568
• PubChem CID: 5529491

CALCULATED PROPERTIES

• Acid pKa: 8.893066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8524168
• LogD (pH = 7.4): 1.839
• Log P: 1.8527
• Molar Refractivity: 91.3051 cm^3
• Polarizability: 27.439299 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.305

Product Information

• Purity: 95+%