1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase ID: 236704
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: n1nc(cn1c1ccccc1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)c1ccccc1)O
• InChI: InChI=1S/C10H11N3O/c1-8(14)10-7-13(12-11-10)9-5-3-2-4-6-9/h2-8,14H,1H3
• InChIKey: FQVMGHGOWXLPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-phenyl-1,2,3-triazol-4-yl)ethanol
• Synonyms: 1-(1-phenyl-1H-1,2,3-triazol-4-yl)ethan-1-ol

Database IDs

• MDL Number: MFCD22369838
• PubChem SID: 164292614
• PubChem CID: 19880800

CALCULATED PROPERTIES

• Acid pKa: 13.788772
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5610743
• LogD (pH = 7.4): 1.5610746
• Log P: 1.5610749
• Molar Refractivity: 53.5643 cm^3
• Polarizability: 20.821924 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.96

Product Information

• Purity: 95%