ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76693
• Molecular Formular: C17H15N7O3S
• Molecular Mass: 397.4111
• Monoisotopic Mass: 397.09570838
• SMILES: n1c(n2c(c(nn2)C(=O)OCC)CSc2cccc3cccnc23)c(no1)N
• Canonical SMILES: CCOC(=O)c1nnn(c1CSc1cccc2c1nccc2)c1nonc1N
• InChI: InChI=1S/C17H15N7O3S/c1-2-26-17(25)14-11(24(23-20-14)16-15(18)21-27-22-16)9-28-12-7-3-5-10-6-4-8-19-13(10)12/h3-8H,2,9H2,1H3,(H2,18,21)
• InChIKey: IGQWSGNPLIPFMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylsulfanyl)methyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylsulfanyl)methyl]-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-[(quinolin-8-ylthio)methyl]-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD01306266
• PubChem SID: 162041597
• PubChem CID: 2061002

CALCULATED PROPERTIES

• Acid pKa: 12.604866
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.3386636
• LogD (pH = 7.4): 2.343751
• Log P: 2.3438187
• Molar Refractivity: 106.2501 cm^3
• Polarizability: 39.54382 Å^3
• Polar Surface Area: 134.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant