ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate

• ChemBase ID: 76702
• Molecular Formular: C17H17N7O4S2
• Molecular Mass: 447.49138
• Monoisotopic Mass: 447.07834406
• SMILES: n1c(sc2c1ccc(c2)OCC)SCc1c(nnn1c1nonc1N)C(=O)OCC
• Canonical SMILES: CCOc1ccc2c(c1)sc(n2)SCc1c(nnn1c1nonc1N)C(=O)OCC
• InChI: InChI=1S/C17H17N7O4S2/c1-3-26-9-5-6-10-12(7-9)30-17(19-10)29-8-11-13(16(25)27-4-2)20-23-24(11)15-14(18)21-28-22-15/h5-7H,3-4,8H2,1-2H3,(H2,18,21)
• InChIKey: OEEGQOJGFOZLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}-1H-1,2,3-triazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]methyl}-1,2,3-triazole-4-carboxylate
• Synonyms: Ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-{[(6-ethoxy-1,3-benzothiazol-2-yl)thio]methyl}-1H-1,2,3-triazole-4-carboxylate

Database IDs

• MDL Number: MFCD01460504
• PubChem SID: 162041606
• PubChem CID: 1712974

CALCULATED PROPERTIES

• Acid pKa: 12.604865
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.20975
• LogD (pH = 7.4): 3.2097738
• Log P: 3.2097766
• Molar Refractivity: 114.0846 cm^3
• Polarizability: 42.69942 Å^3
• Polar Surface Area: 144.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant