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

• ChemBase ID: 239752
• Molecular Formular: C17H16N4O3S
• Molecular Mass: 356.39894
• Monoisotopic Mass: 356.09431139
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)O)nnc1c1cccnc1
• InChI: InChI=1S/C17H16N4O3S/c1-2-24-14-7-5-13(6-8-14)21-16(12-4-3-9-18-10-12)19-20-17(21)25-11-15(22)23/h3-10H,2,11H2,1H3,(H,22,23)
• InChIKey: DOJXGBJCTPGNPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03733908
• PubChem SID: 164295662
• PubChem CID: 1155035

CALCULATED PROPERTIES

• Acid pKa: 3.3804166
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.24605031
• LogD (pH = 7.4): -1.7523626
• Log P: 0.89573795
• Molar Refractivity: 116.8435 cm^3
• Polarizability: 37.53549 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%