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

• ChemBase ID: 53469
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1cnn(c1)CCO
• Canonical SMILES: OCCn1cncn1
• InChI: InChI=1S/C4H7N3O/c8-2-1-7-4-5-3-6-7/h3-4,8H,1-2H2
• InChIKey: CLVALLQETQTQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3273-14-1
• MDL Number: MFCD00607979
• PubChem SID: 162058232
• PubChem CID: 550925

CALCULATED PROPERTIES

• Acid pKa: 15.384866
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97575057
• LogD (pH = 7.4): -0.97551876
• Log P: -0.9755158
• Molar Refractivity: 40.4278 cm^3
• Polarizability: 10.547506 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.435

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%