5-methyl-1-(quinolin-5-yl)-1H-1,2,3-triazole-4-carboxylic acid

• ChemBase ID: 272524
• Molecular Formular: C13H10N4O2
• Molecular Mass: 254.2441
• Monoisotopic Mass: 254.08037558
• SMILES: n1(nnc(c1C)C(=O)O)c1c2c(nccc2)ccc1
• Canonical SMILES: OC(=O)c1nnn(c1C)c1cccc2c1cccn2
• InChI: InChI=1S/C13H10N4O2/c1-8-12(13(18)19)15-16-17(8)11-6-2-5-10-9(11)4-3-7-14-10/h2-7H,1H3,(H,18,19)
• InChIKey: NNNPILZCTONAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-(quinolin-5-yl)-1H-1,2,3-triazole-4-carboxylic acid
• IUPAC Traditional name: 5-methyl-1-(quinolin-5-yl)-1,2,3-triazole-4-carboxylic acid
• Synonyms: 5-methyl-1-(quinolin-5-yl)-1H-1,2,3-triazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11559160
• PubChem SID: 164328434
• PubChem CID: 28811187

CALCULATED PROPERTIES

• Acid pKa: 2.8190954
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34101555
• LogD (pH = 7.4): -1.3869941
• Log P: 0.69955826
• Molar Refractivity: 68.7319 cm^3
• Polarizability: 27.237928 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%