N-(2,6-dichloropyridin-3-yl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide

• ChemBase ID: 86861
• Molecular Formular: C17H13Cl2N5O4S
• Molecular Mass: 454.28722
• Monoisotopic Mass: 453.00653028
• SMILES: n1(c2ccc3c(c2)OCCO3)c(n[nH]c1=O)SCC(=O)Nc1c(nc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(nc1Cl)Cl)CSc1n[nH]c(=O)n1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H13Cl2N5O4S/c18-13-4-2-10(15(19)21-13)20-14(25)8-29-17-23-22-16(26)24(17)9-1-3-11-12(7-9)28-6-5-27-11/h1-4,7H,5-6,8H2,(H,20,25)(H,22,26)
• InChIKey: NHUHHQLYEINEIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dichloropyridin-3-yl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• IUPAC Traditional name: N-(2,6-dichloropyridin-3-yl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-1H-1,2,4-triazol-3-yl]sulfanyl}acetamide
• Synonyms: N1-(2,6-dichloro-3-pyridyl)-2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]sulphanyl}acetamide

Database IDs

• MDL Number: MFCD01313572
• PubChem SID: 162073977
• PubChem CID: 2800530

CALCULATED PROPERTIES

• Acid pKa: 9.126979
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.240457
• LogD (pH = 7.4): 3.2330945
• Log P: 3.240552
• Molar Refractivity: 110.8014 cm^3
• Polarizability: 41.427063 Å^3
• Polar Surface Area: 105.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true