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

• ChemBase ID: 239754
• Molecular Formular: C16H14ClN3O4S
• Molecular Mass: 379.81806
• Monoisotopic Mass: 379.03935462
• SMILES: n1(c(nnc1COc1ccc(Cl)cc1)SCC(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)CSc1nnc(n1Cc1ccco1)COc1ccc(cc1)Cl
• InChI: InChI=1S/C16H14ClN3O4S/c17-11-3-5-12(6-4-11)24-9-14-18-19-16(25-10-15(21)22)20(14)8-13-2-1-7-23-13/h1-7H,8-10H2,(H,21,22)
• InChIKey: YZYQXBURXYOQLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05245376
• PubChem SID: 164295664
• PubChem CID: 1154870

CALCULATED PROPERTIES

• Acid pKa: 3.6186168
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7469171
• LogD (pH = 7.4): -0.71116585
• Log P: 2.6258495
• Molar Refractivity: 94.8012 cm^3
• Polarizability: 35.856117 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%