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

• ChemBase ID: 246872
• Molecular Formular: C7H11N3O
• Molecular Mass: 153.18174
• Monoisotopic Mass: 153.09021199
• SMILES: n1(c(nnc1C)CO)C1CC1
• Canonical SMILES: OCc1nnc(n1C1CC1)C
• InChI: InChI=1S/C7H11N3O/c1-5-8-9-7(4-11)10(5)6-2-3-6/h6,11H,2-4H2,1H3
• InChIKey: VXUMQPPXFQVYTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164302782
• PubChem CID: 71695279

CALCULATED PROPERTIES

• Acid pKa: 13.840961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9879363
• LogD (pH = 7.4): -0.98755884
• Log P: -0.98755383
• Molar Refractivity: 41.9205 cm^3
• Polarizability: 15.242162 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%