1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-one

• ChemBase ID: 813120
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: C(=O)(C)c1nnn(c1)Cc1ccccc1
• Canonical SMILES: CC(=O)c1nnn(c1)Cc1ccccc1
• InChI: InChI=1S/C11H11N3O/c1-9(15)11-8-14(13-12-11)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3
• InChIKey: XDYCFDHINZDZPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzyl-1H-1,2,3-triazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-benzyl-1,2,3-triazol-4-yl)ethanone
• Synonyms: 1-(1-BENZYL-1H-1,2,3-TRIAZOL-4-YL)ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 14.024807
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6882008
• LogD (pH = 7.4): 1.6882008
• Log P: 1.688201
• Molar Refractivity: 67.9618 cm^3
• Polarizability: 21.359837 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%