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

• ChemBase ID: 279132
• Molecular Formular: C14H12N4O
• Molecular Mass: 252.27128
• Monoisotopic Mass: 252.10111102
• SMILES: n1(nnc(c1C)C(=O)C)c1c2c(nccc2)ccc1
• Canonical SMILES: CC(=O)c1nnn(c1C)c1cccc2c1cccn2
• InChI: InChI=1S/C14H12N4O/c1-9-14(10(2)19)16-17-18(9)13-7-3-6-12-11(13)5-4-8-15-12/h3-8H,1-2H3
• InChIKey: HJIVVTHEJVOPQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12592226
• PubChem SID: 164335042
• PubChem CID: 43671063

CALCULATED PROPERTIES

• Acid pKa: 14.151336
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9567268
• LogD (pH = 7.4): 1.9786152
• Log P: 1.9789023
• Molar Refractivity: 71.8785 cm^3
• Polarizability: 28.663029 Å^3
• Polar Surface Area: 60.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.935

Product Information

• Purity: 95%