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

• ChemBase ID: 234208
• Molecular Formular: C18H24N4O5S2
• Molecular Mass: 440.53696
• Monoisotopic Mass: 440.11881189
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(S(=O)(=O)N2CCOCC2)ccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(SCC(=O)O)nnc1c1cccc(c1)S(=O)(=O)N1CCOCC1)C
• InChI: InChI=1S/C18H24N4O5S2/c1-13(2)11-22-17(19-20-18(22)28-12-16(23)24)14-4-3-5-15(10-14)29(25,26)21-6-8-27-9-7-21/h3-5,10,13H,6-9,11-12H2,1-2H3,(H,23,24)
• InChIKey: JWDNAYRJEVXMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05264095
• PubChem SID: 164290118
• PubChem CID: 2078833

CALCULATED PROPERTIES

• Acid pKa: 3.5171268
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.27913618
• LogD (pH = 7.4): -1.6707015
• Log P: 1.7010726
• Molar Refractivity: 122.4617 cm^3
• Polarizability: 43.779026 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.484

Product Information

• Purity: 95%