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

• ChemBase ID: 246361
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1(c(nnc1CO)C1CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CC1
• InChI: InChI=1S/C7H11N3O/c1-10-6(4-11)8-9-7(10)5-2-3-5/h5,11H,2-4H2,1H3
• InChIKey: MDAAYJPPOBUTNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302271
• PubChem CID: 71757969

CALCULATED PROPERTIES

• Acid pKa: 13.835147
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.67356193
• LogD (pH = 7.4): -0.67332536
• Log P: -0.67332214
• Molar Refractivity: 42.1085 cm^3
• Polarizability: 15.241711 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.406

Product Information

• Purity: 95%