2-{[4-(4-fluorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 231294
• Molecular Formular: C20H19FN4O5S2
• Molecular Mass: 478.5170632
• Monoisotopic Mass: 478.07808995
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c2n(c(nn2)SCC(=O)O)c2ccc(cc2)F)ccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)F)c1cccc(c1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C20H19FN4O5S2/c21-15-4-6-16(7-5-15)25-19(22-23-20(25)31-13-18(26)27)14-2-1-3-17(12-14)32(28,29)24-8-10-30-11-9-24/h1-7,12H,8-11,13H2,(H,26,27)
• InChIKey: KHMZGAATZFHXNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-fluorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(4-fluorophenyl)-5-[3-(morpholine-4-sulfonyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: {4-(4-Fluoro-phenyl)-5-[3-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid

Database IDs

• MDL Number: MFCD03965211
• PubChem SID: 164287204
• PubChem CID: 2385840

CALCULATED PROPERTIES

• Acid pKa: 3.4980216
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.15586022
• LogD (pH = 7.4): -1.6334109
• Log P: 1.8443
• Molar Refractivity: 139.0308 cm^3
• Polarizability: 46.43748 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%