5-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]quinoline

• ChemBase ID: 281325
• Molecular Formular: C14H14N4
• Molecular Mass: 238.28776
• Monoisotopic Mass: 238.12184647
• SMILES: n1c(n[nH]c1C(C)C)c1c2c(nccc2)ccc1
• Canonical SMILES: CC(c1[nH]nc(n1)c1cccc2c1cccn2)C
• InChI: InChI=1S/C14H14N4/c1-9(2)13-16-14(18-17-13)11-5-3-7-12-10(11)6-4-8-15-12/h3-9H,1-2H3,(H,16,17,18)
• InChIKey: CIVUXSXYRBASCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]quinoline
• IUPAC Traditional name: 5-(5-isopropyl-1H-1,2,4-triazol-3-yl)quinoline
• Synonyms: 5-[5-(propan-2-yl)-1H-1,2,4-triazol-3-yl]quinoline

Database IDs

• MDL Number: MFCD18030736
• PubChem SID: 180666856
• PubChem CID: 54595402

CALCULATED PROPERTIES

• Acid pKa: 11.871885
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5249124
• LogD (pH = 7.4): 3.5405416
• Log P: 3.5407593
• Molar Refractivity: 81.894 cm^3
• Polarizability: 28.649837 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 2.901

Product Information

• Purity: 95%