[1-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol

• ChemBase ID: 247843
• Molecular Formular: C7H13N3O
• Molecular Mass: 155.19762
• Monoisotopic Mass: 155.10586205
• SMILES: n1(c(ncn1)CO)CC(C)C
• Canonical SMILES: OCc1ncnn1CC(C)C
• InChI: InChI=1S/C7H13N3O/c1-6(2)3-10-7(4-11)8-5-9-10/h5-6,11H,3-4H2,1-2H3
• InChIKey: FIHOQKFZWVMJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol
• IUPAC Traditional name: [2-(2-methylpropyl)-1,2,4-triazol-3-yl]methanol
• Synonyms: [1-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methanol

Database IDs

• MDL Number: MFCD21270538
• PubChem SID: 164303753
• PubChem CID: 65611504

CALCULATED PROPERTIES

• Acid pKa: 13.816991
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26468185
• LogD (pH = 7.4): 0.26470563
• Log P: 0.2647061
• Molar Refractivity: 54.0226 cm^3
• Polarizability: 16.021511 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.324

Product Information

• Purity: 95%