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

• ChemBase ID: 240854
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1(c(nnc1)CO)CCC
• Canonical SMILES: CCCn1cnnc1CO
• InChI: InChI=1S/C6H11N3O/c1-2-3-9-5-7-8-6(9)4-10/h5,10H,2-4H2,1H3
• InChIKey: ZPUGMHPXVOHOAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18819895
• PubChem SID: 164296764
• PubChem CID: 22938629

CALCULATED PROPERTIES

• Acid pKa: 13.774474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.69694793
• LogD (pH = 7.4): -0.6968542
• Log P: -0.69685274
• Molar Refractivity: 39.5412 cm^3
• Polarizability: 14.199877 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.061

Product Information

• Purity: 95%