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

• ChemBase ID: 274361
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1nc(c[nH]1)CCO
• Canonical SMILES: OCCc1c[nH]nn1
• InChI: InChI=1S/C4H7N3O/c8-2-1-4-3-5-7-6-4/h3,8H,1-2H2,(H,5,6,7)
• InChIKey: HJEVQOSZWIDFQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16747930
• PubChem SID: 164330271
• PubChem CID: 19392414

CALCULATED PROPERTIES

• Acid pKa: 12.635619
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5523164
• LogD (pH = 7.4): -0.55231375
• Log P: -0.5523112
• Molar Refractivity: 29.0955 cm^3
• Polarizability: 10.555218 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.225

Product Information

• Purity: 95%