1-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one

• ChemBase ID: 261875
• Molecular Formular: C11H10FN3O
• Molecular Mass: 219.2150032
• Monoisotopic Mass: 219.08079018
• SMILES: c1(nnn(c1C)c1ccc(cc1)F)C(=O)C
• Canonical SMILES: CC(=O)c1nnn(c1C)c1ccc(cc1)F
• InChI: InChI=1S/C11H10FN3O/c1-7-11(8(2)16)13-14-15(7)10-5-3-9(12)4-6-10/h3-6H,1-2H3
• InChIKey: KOGFLGOVBKEDMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(4-fluorophenyl)-5-methyl-1,2,3-triazol-4-yl]ethanone
• Synonyms: 1-[1-(4-fluorophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethan-1-one

Database IDs

• MDL Number: MFCD10003315
• PubChem SID: 164317785
• PubChem CID: 24274791

CALCULATED PROPERTIES

• Acid pKa: 14.15187
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9639492
• LogD (pH = 7.4): 1.9639496
• Log P: 1.9639496
• Molar Refractivity: 58.1736 cm^3
• Polarizability: 21.718754 Å^3
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77 - 79°C
• Hydrophobicity(logP): 2.019

Product Information

• Purity: 95%