5-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoline

• ChemBase ID: 279172
• Molecular Formular: C17H12N4
• Molecular Mass: 272.30398
• Monoisotopic Mass: 272.1061964
• SMILES: n1c(n[nH]c1c1ccccc1)c1c2c(nccc2)ccc1
• Canonical SMILES: c1ccc(cc1)c1[nH]nc(n1)c1cccc2c1cccn2
• InChI: InChI=1S/C17H12N4/c1-2-6-12(7-3-1)16-19-17(21-20-16)14-8-4-10-15-13(14)9-5-11-18-15/h1-11H,(H,19,20,21)
• InChIKey: OVPCKHLKIAYPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoline
• IUPAC Traditional name: 5-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoline
• Synonyms: 5-(5-phenyl-1H-1,2,4-triazol-3-yl)quinoline

Database IDs

• MDL Number: MFCD20233612
• PubChem SID: 164335082
• PubChem CID: 54595175

CALCULATED PROPERTIES

• Acid pKa: 11.114652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1827326
• LogD (pH = 7.4): 4.198184
• Log P: 4.1984677
• Molar Refractivity: 103.3535 cm^3
• Polarizability: 33.550518 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.802

Product Information

• Purity: 95%