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

• ChemBase ID: 231291
• Molecular Formular: C24H21N5O3S
• Molecular Mass: 459.52024
• Monoisotopic Mass: 459.13651056
• SMILES: n1(c(nnc1SCC(=O)Nc1ccc(C(=O)O)cc1)c1ccncc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)n1c(SCC(=O)Nc2ccc(cc2)C(=O)O)nnc1c1ccncc1
• InChI: InChI=1S/C24H21N5O3S/c1-2-16-3-9-20(10-4-16)29-22(17-11-13-25-14-12-17)27-28-24(29)33-15-21(30)26-19-7-5-18(6-8-19)23(31)32/h3-14H,2,15H2,1H3,(H,26,30)(H,31,32)
• InChIKey: IEKGWGCZFCXNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03965214
• PubChem SID: 164287201
• PubChem CID: 2385849

CALCULATED PROPERTIES

• Acid pKa: 4.303221
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.1692092
• LogD (pH = 7.4): 0.42628154
• Log P: 3.1311748
• Molar Refractivity: 150.8074 cm^3
• Polarizability: 49.37907 Å^3
• Polar Surface Area: 110.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.786

Product Information

• Purity: 95%