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

• ChemBase ID: 243324
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1(c(nnc1)CO)C1CC1
• Canonical SMILES: OCc1nncn1C1CC1
• InChI: InChI=1S/C6H9N3O/c10-3-6-8-7-4-9(6)5-1-2-5/h4-5,10H,1-3H2
• InChIKey: AUPIIEIFXFMMEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628360
• PubChem SID: 164299234
• PubChem CID: 10329373

CALCULATED PROPERTIES

• Acid pKa: 13.770983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1107084
• LogD (pH = 7.4): -1.1106199
• Log P: -1.1106186
• Molar Refractivity: 37.4798 cm^3
• Polarizability: 13.489612 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.535

Product Information

• Purity: 95%