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

• ChemBase ID: 244368
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1n(ccn1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)n1ccnn1
• InChI: InChI=1S/C8H7N3O/c12-8-3-1-7(2-4-8)11-6-5-9-10-11/h1-6,12H
• InChIKey: RSZRMXYZBCUXAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628513
• PubChem SID: 164300278
• PubChem CID: 12463128

CALCULATED PROPERTIES

• Acid pKa: 10.617534
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3746152
• LogD (pH = 7.4): 1.3743614
• Log P: 1.3746232
• Molar Refractivity: 44.7576 cm^3
• Polarizability: 17.124998 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.456

Product Information

• Purity: 95%