(1-ethyl-1H-1,2,4-triazol-5-yl)methanol

• ChemBase ID: 65800
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: n1c(n(nc1)CC)CO
• Canonical SMILES: OCc1ncnn1CC
• InChI: InChI=1S/C5H9N3O/c1-2-8-5(3-9)6-4-7-8/h4,9H,2-3H2,1H3
• InChIKey: ZQYXCGFXZPLEKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-1,2,4-triazol-5-yl)methanol
• IUPAC Traditional name: (2-ethyl-1,2,4-triazol-3-yl)methanol
• Synonyms: (1-Ethyl-1H-1,2,4-triazol-5-yl)methanol

Database IDs

• CAS Number: 215868-81-8
• MDL Number: MFCD09966168
• PubChem SID: 162031539
• PubChem CID: 11412385

CALCULATED PROPERTIES

• Acid pKa: 13.817529
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6228136
• LogD (pH = 7.4): -0.6227896
• Log P: -0.62278914
• Molar Refractivity: 45.027 cm^3
• Polarizability: 12.365314 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82-84°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%