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

• ChemBase ID: 239721
• Molecular Formular: C16H15N3O3S
• Molecular Mass: 329.3736
• Monoisotopic Mass: 329.08341236
• SMILES: n1(c(nnc1SCC(=O)O)c1ccc(cc1)C)Cc1occc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccco1)c1ccc(cc1)C
• InChI: InChI=1S/C16H15N3O3S/c1-11-4-6-12(7-5-11)15-17-18-16(23-10-14(20)21)19(15)9-13-3-2-8-22-13/h2-8H,9-10H2,1H3,(H,20,21)
• InChIKey: ONMJIVMGJBLLCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09959851
• PubChem SID: 164295631
• PubChem CID: 46741265

CALCULATED PROPERTIES

• Acid pKa: 4.182776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5837855
• LogD (pH = 7.4): -0.12591264
• Log P: 2.9200282
• Molar Refractivity: 99.7364 cm^3
• Polarizability: 33.800804 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%