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

• ChemBase ID: 240016
• Molecular Formular: C16H14N4O3S
• Molecular Mass: 342.37236
• Monoisotopic Mass: 342.07866133
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(SCC(=O)O)nnc1c1cccnc1
• InChI: InChI=1S/C16H14N4O3S/c1-23-13-6-4-12(5-7-13)20-15(11-3-2-8-17-9-11)18-19-16(20)24-10-14(21)22/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: XCKPYNYQYXIVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02232631
• PubChem SID: 164295926
• PubChem CID: 864966

CALCULATED PROPERTIES

• Acid pKa: 3.3811116
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.58769035
• LogD (pH = 7.4): -2.0944989
• Log P: 0.55388606
• Molar Refractivity: 112.0949 cm^3
• Polarizability: 35.696747 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.72

Product Information

• Purity: 95%