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

• ChemBase ID: 239750
• Molecular Formular: C19H19N3O4S
• Molecular Mass: 385.43686
• Monoisotopic Mass: 385.1096271
• SMILES: n1(c(nnc1COc1ccccc1)SCC(=O)O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(COc2ccccc2)nnc1SCC(=O)O
• InChI: InChI=1S/C19H19N3O4S/c1-2-25-16-10-8-14(9-11-16)22-17(12-26-15-6-4-3-5-7-15)20-21-19(22)27-13-18(23)24/h3-11H,2,12-13H2,1H3,(H,23,24)
• InChIKey: YCJDKIWIBJAAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364262
• PubChem SID: 164295660
• PubChem CID: 16637075

CALCULATED PROPERTIES

• Acid pKa: 3.273558
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.38571084
• LogD (pH = 7.4): -0.9467917
• Log P: 2.6017
• Molar Refractivity: 114.3016 cm^3
• Polarizability: 40.278305 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%