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

• ChemBase ID: 273892
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1(ncnc1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)n1cncn1
• InChI: InChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-6-9-5-10-11/h1-6,12H
• InChIKey: SHZZCMTYFATJGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686221
• PubChem SID: 164329802
• PubChem CID: 54592961

CALCULATED PROPERTIES

• Acid pKa: 9.947986
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0688663
• LogD (pH = 7.4): 1.0677574
• Log P: 1.0689794
• Molar Refractivity: 45.5747 cm^3
• Polarizability: 17.124279 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.934

Product Information

• Purity: 95%