2-{[4-(4-ethoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

• ChemBase ID: 239760
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: n1(c(nnc1SCC(=O)O)c1ccncc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)O)nnc1c1ccncc1
• InChI: InChI=1S/C17H16N4O3S/c1-2-24-14-5-3-13(4-6-14)21-16(12-7-9-18-10-8-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)
• InChIKey: MQRILHUFQAOUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(4-ethoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(4-ethoxyphenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[4-(4-ethoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid

Database IDs

• MDL Number: MFCD07364265
• PubChem SID: 164295670
• PubChem CID: 16637078

CALCULATED PROPERTIES

• Acid pKa: 3.336185
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.22571938
• LogD (pH = 7.4): -1.7450383
• Log P: 0.96778154
• Molar Refractivity: 116.8435 cm^3
• Polarizability: 37.533096 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.249

Product Information

• Purity: 95%