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

• ChemBase ID: 239746
• Molecular Formular: C16H15N3O4S
• Molecular Mass: 345.373
• Monoisotopic Mass: 345.07832698
• SMILES: n1(c(nnc1SCC(=O)O)c1occc1)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(SCC(=O)O)nnc1c1ccco1
• InChI: InChI=1S/C16H15N3O4S/c1-2-22-12-7-5-11(6-8-12)19-15(13-4-3-9-23-13)17-18-16(19)24-10-14(20)21/h3-9H,2,10H2,1H3,(H,20,21)
• InChIKey: HACMSFLBDUPRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364259
• PubChem SID: 164295656
• PubChem CID: 16637072

CALCULATED PROPERTIES

• Acid pKa: 4.0791874
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5246876
• LogD (pH = 7.4): -1.2044395
• Log P: 1.9594
• Molar Refractivity: 111.3913 cm^3
• Polarizability: 35.328808 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.036

Product Information

• Purity: 95%