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

• ChemBase ID: 275136
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: c1(nnc[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1[nH]cnn1
• InChI: InChI=1S/C8H7N3O/c12-7-3-1-6(2-4-7)8-9-5-10-11-8/h1-5,12H,(H,9,10,11)
• InChIKey: ZVILJBKZPFBMHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19686229
• PubChem SID: 164331046
• PubChem CID: 54593535

CALCULATED PROPERTIES

• Acid pKa: 9.363079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6150034
• LogD (pH = 7.4): 0.6109397
• Log P: 0.61552906
• Molar Refractivity: 56.3115 cm^3
• Polarizability: 17.13092 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244 - 246°C
• Hydrophobicity(logP): 0.821

Product Information

• Purity: 95%