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

• ChemBase ID: 237464
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: c1(nnn(c1)c1ccccc1)C(O)(C)C
• Canonical SMILES: CC(c1nnn(c1)c1ccccc1)(O)C
• InChI: InChI=1S/C11H13N3O/c1-11(2,15)10-8-14(13-12-10)9-6-4-3-5-7-9/h3-8,15H,1-2H3
• InChIKey: RODAHMWLOQOTBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22369958
• PubChem SID: 164293374
• PubChem CID: 71594942

CALCULATED PROPERTIES

• Acid pKa: 13.66777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9938402
• LogD (pH = 7.4): 1.9938405
• Log P: 1.9938407
• Molar Refractivity: 58.2776 cm^3
• Polarizability: 22.66436 Å^3
• Polar Surface Area: 50.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 1.359

Product Information

• Purity: 95%