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

• ChemBase ID: 234616
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: c1(n(c(nn1)SCC(=O)O)c1ccc(cc1)OCC)c1c(OC)cccc1
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)O)nnc1c1ccccc1OC
• InChI: InChI=1S/C19H19N3O4S/c1-3-26-14-10-8-13(9-11-14)22-18(15-6-4-5-7-16(15)25-2)20-21-19(22)27-12-17(23)24/h4-11H,3,12H2,1-2H3,(H,23,24)
• InChIKey: UOFMBYRNJOHUFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335177
• PubChem SID: 164290526
• PubChem CID: 2115206

CALCULATED PROPERTIES

• Acid pKa: 3.566163
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.82552254
• LogD (pH = 7.4): -0.6921433
• Log P: 2.7583
• Molar Refractivity: 125.4636 cm^3
• Polarizability: 40.94945 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.794

Product Information

• Purity: 95%