[4-(1H-1,2,4-triazol-1-yl)phenyl]methanol

• ChemBase ID: 41155
• Molecular Formular: C9H9N3O
• Molecular Mass: 175.18726
• Monoisotopic Mass: 175.07456192
• SMILES: n1(ncnc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)n1ncnc1
• InChI: InChI=1S/C9H9N3O/c13-5-8-1-3-9(4-2-8)12-7-10-6-11-12/h1-4,6-7,13H,5H2
• InChIKey: KDBNYFBYMKEKAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(1H-1,2,4-triazol-1-yl)phenyl]methanol
• IUPAC Traditional name: [4-(1,2,4-triazol-1-yl)phenyl]methanol
• Synonyms: 1-[4-(Hydroxymethyl)phenyl]-1H-1,2,4-triazole; 4-(1H-1,2,4-Triazol-1-yl)benzyl alcohol; [4-(1H-1,2,4-Triazol-1-yl)phenyl]methanol; (4-[1,2,4]Triazol-1-yl-phenyl)methanol

Database IDs

• CAS Number: 143426-50-0
• MDL Number: MFCD02682061
• PubChem SID: 162045918
• PubChem CID: 2776490

CALCULATED PROPERTIES

• Acid pKa: 15.070931
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.60509706
• LogD (pH = 7.4): 0.6051937
• Log P: 0.6051949
• Molar Refractivity: 50.4097 cm^3
• Polarizability: 18.973293 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126 °C; 124-126°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%