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

• ChemBase ID: 812688
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: C(Cn1nncc1)O
• Canonical SMILES: OCCn1ccnn1
• InChI: InChI=1S/C4H7N3O/c8-4-3-7-2-1-5-6-7/h1-2,8H,3-4H2
• InChIKey: PKHVUMMJMYKRNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74731-63-8

CALCULATED PROPERTIES

• Acid pKa: 15.383869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.66987944
• LogD (pH = 7.4): -0.6698721
• Log P: -0.669872
• Molar Refractivity: 39.6107 cm^3
• Polarizability: 10.55189 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%