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

• ChemBase ID: 123511
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1(c2cc(O)ccc2)cnnc1
• Canonical SMILES: Oc1cccc(c1)n1cnnc1
• InChI: InChI=1S/C8H7N3O/c12-8-3-1-2-7(4-8)11-5-9-10-6-11/h1-6,12H
• InChIKey: HGYDYAJSQGPQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 746656-39-3
• MDL Number: MFCD09416955
• PubChem SID: 162217864
• PubChem CID: 17174911

CALCULATED PROPERTIES

• Acid pKa: 10.079279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47224635
• LogD (pH = 7.4): 0.4714889
• Log P: 0.47239333
• Molar Refractivity: 56.2035 cm^3
• Polarizability: 17.135763 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C8H7N3O

DETAILS

Sigma Aldrich - CBR00140

Other Notes
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