N-cyclopropyl-1-sulfanyl-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

• ChemBase ID: 280295
• Molecular Formular: C14H12N4OS
• Molecular Mass: 284.33628
• Monoisotopic Mass: 284.07318202
• SMILES: n12c(nnc1S)cc(C(=O)NC1CC1)c1c2cccc1
• Canonical SMILES: O=C(c1cc2nnc(n2c2c1cccc2)S)NC1CC1
• InChI: InChI=1S/C14H12N4OS/c19-13(15-8-5-6-8)10-7-12-16-17-14(20)18(12)11-4-2-1-3-9(10)11/h1-4,7-8H,5-6H2,(H,15,19)(H,17,20)
• InChIKey: DYWUTRGIZUEQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-sulfanyl-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-sulfanyl-[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide
• Synonyms: N-cyclopropyl-1-mercapto[1,2,4]triazolo[4,3-a]quinoline-5-carboxamide

Database IDs

• MDL Number: MFCD09702313
• PubChem SID: 180665826
• PubChem CID: 16228953

CALCULATED PROPERTIES

• Acid pKa: 7.7635436
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1330246
• LogD (pH = 7.4): 0.9860673
• Log P: 1.1353137
• Molar Refractivity: 81.1497 cm^3
• Polarizability: 30.606382 Å^3
• Polar Surface Area: 59.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.678

Product Information

• Purity: 95%