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

• ChemBase ID: 234590
• Molecular Formular: C18H26N4O5S2
• Molecular Mass: 442.55284
• Monoisotopic Mass: 442.13446195
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(S(=O)(=O)N(CC)CC)ccc1)C(COC)C
• Canonical SMILES: COCC(n1c(SCC(=O)O)nnc1c1cccc(c1)S(=O)(=O)N(CC)CC)C
• InChI: InChI=1S/C18H26N4O5S2/c1-5-21(6-2)29(25,26)15-9-7-8-14(10-15)17-19-20-18(28-12-16(23)24)22(17)13(3)11-27-4/h7-10,13H,5-6,11-12H2,1-4H3,(H,23,24)
• InChIKey: HQRITDPLUROQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[3-(diethylsulfamoyl)phenyl]-4-(1-methoxypropan-2-yl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[3-(diethylsulfamoyl)phenyl]-4-(1-methoxypropan-2-yl)-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• Synonyms: [5-(3-Diethylsulfamoyl-phenyl)-4-(2-methoxy-1-methyl-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD05272093
• PubChem SID: 164290500
• PubChem CID: 3599415

CALCULATED PROPERTIES

• Acid pKa: 3.452735
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.28388032
• LogD (pH = 7.4): -1.6319919
• Log P: 1.7584853
• Molar Refractivity: 124.6025 cm^3
• Polarizability: 44.493416 Å^3
• Polar Surface Area: 114.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.236

Product Information

• Purity: 95%