(5-cyclobutyl-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase ID: 248679
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(c(nnc1CO)C1CCC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCC1
• InChI: InChI=1S/C8H13N3O/c1-11-7(5-12)9-10-8(11)6-3-2-4-6/h6,12H,2-5H2,1H3
• InChIKey: QCNUFJQHEPOZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164304589
• PubChem CID: 71758561

CALCULATED PROPERTIES

• Acid pKa: 13.835171
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.22899346
• LogD (pH = 7.4): -0.22875668
• Log P: -0.22875349
• Molar Refractivity: 46.7095 cm^3
• Polarizability: 17.07099 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): -0.847

Product Information

• Purity: 95%