2-(5-methyl-1H-1,2,4-triazol-3-yl)propan-2-ol

• ChemBase ID: 276925
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: c1(nc([nH]n1)C)C(O)(C)C
• Canonical SMILES: Cc1[nH]nc(n1)C(O)(C)C
• InChI: InChI=1S/C6H11N3O/c1-4-7-5(9-8-4)6(2,3)10/h10H,1-3H3,(H,7,8,9)
• InChIKey: NDSNMUVZDZUQLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00970344
• PubChem SID: 164332835
• PubChem CID: 914361

CALCULATED PROPERTIES

• Acid pKa: 8.93968
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3482702
• LogD (pH = 7.4): 0.33655486
• Log P: 0.34856126
• Molar Refractivity: 38.894 cm^3
• Polarizability: 14.192554 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -0.342

Product Information

• Purity: 95%