ethyl 4-(1H-1,2,4-triazol-1-yl)quinoline-3-carboxylate

• ChemBase ID: 285508
• Molecular Formular: C14H12N4O2
• Molecular Mass: 268.27068
• Monoisotopic Mass: 268.09602564
• SMILES: c1(c(n2ncnc2)c2c(nc1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1n1cncn1)cccc2
• InChI: InChI=1S/C14H12N4O2/c1-2-20-14(19)11-7-16-12-6-4-3-5-10(12)13(11)18-9-15-8-17-18/h3-9H,2H2,1H3
• InChIKey: ZQOJCAKWOYLFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(1H-1,2,4-triazol-1-yl)quinoline-3-carboxylate
• IUPAC Traditional name: ethyl 4-(1,2,4-triazol-1-yl)quinoline-3-carboxylate
• Synonyms: ethyl 4-(1H-1,2,4-triazol-1-yl)quinoline-3-carboxylate

Database IDs

• MDL Number: MFCD21602532
• PubChem SID: 180671039
• PubChem CID: 72114997

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7557107
• LogD (pH = 7.4): 1.888465
• Log P: 1.8904842
• Molar Refractivity: 74.289 cm^3
• Polarizability: 29.407356 Å^3
• Polar Surface Area: 69.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%