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

• ChemBase ID: 252213
• Molecular Formular: C19H20N4O4S2
• Molecular Mass: 432.5165
• Monoisotopic Mass: 432.09259714
• SMILES: n1(c(nnc1SCC(=O)O)c1cc(S(=O)(=O)N(C)C)ccc1)c1cc(ccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccc(c1)C)c1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C19H20N4O4S2/c1-13-6-4-8-15(10-13)23-18(20-21-19(23)28-12-17(24)25)14-7-5-9-16(11-14)29(26,27)22(2)3/h4-11H,12H2,1-3H3,(H,24,25)
• InChIKey: QRJQVXCQFAODDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• IUPAC Traditional name: ({5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl}sulfanyl)acetic acid
• Synonyms: {[5-{3-[(dimethylamino)sulfonyl]phenyl}-4-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD04634192
• PubChem SID: 164308123
• PubChem CID: 4267901

CALCULATED PROPERTIES

• Acid pKa: 3.6222336
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.63567686
• LogD (pH = 7.4): -0.91213757
• Log P: 2.5146
• Molar Refractivity: 134.7811 cm^3
• Polarizability: 44.806522 Å^3
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.466

Product Information

• Purity: 95%