2-(2-{[4-(2,4-dimethylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid

• ChemBase ID: 231297
• Molecular Formular: C24H21N5O3S
• Molecular Mass: 459.52024
• Monoisotopic Mass: 459.13651056
• SMILES: n1(c(nnc1SCC(=O)Nc1c(C(=O)O)cccc1)c1cnccc1)c1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)O)CSc1nnc(n1c1ccc(cc1C)C)c1cccnc1
• InChI: InChI=1S/C24H21N5O3S/c1-15-9-10-20(16(2)12-15)29-22(17-6-5-11-25-13-17)27-28-24(29)33-14-21(30)26-19-8-4-3-7-18(19)23(31)32/h3-13H,14H2,1-2H3,(H,26,30)(H,31,32)
• InChIKey: MWDHVNJLVDZTCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[4-(2,4-dimethylphenyl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
• IUPAC Traditional name: 2-(2-{[4-(2,4-dimethylphenyl)-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
• Synonyms: 2-{2-[4-(2,4-Dimethyl-phenyl)-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid

Database IDs

• MDL Number: MFCD03965213
• PubChem SID: 164287207
• PubChem CID: 2385845

CALCULATED PROPERTIES

• Acid pKa: 3.4061239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3353968
• LogD (pH = 7.4): 0.8114882
• Log P: 3.4698386
• Molar Refractivity: 151.2476 cm^3
• Polarizability: 49.306515 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -°C
• Hydrophobicity(logP): 4.386

Product Information

• Purity: 95%