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

• ChemBase ID: 239768
• Molecular Formular: C15H11ClN4O2S
• Molecular Mass: 346.79144
• Monoisotopic Mass: 346.02912429
• SMILES: n1(c(nnc1SCC(=O)O)c1cnccc1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)Cl)c1cccnc1
• InChI: InChI=1S/C15H11ClN4O2S/c16-11-3-5-12(6-4-11)20-14(10-2-1-7-17-8-10)18-19-15(20)23-9-13(21)22/h1-8H,9H2,(H,21,22)
• InChIKey: OVNOIVGPZODTIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07364267
• PubChem SID: 164295678
• PubChem CID: 16637080

CALCULATED PROPERTIES

• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.5114686
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35882762
• LogD (pH = 7.4): -1.2401043
• Log P: 1.4488895
• Molar Refractivity: 110.4365 cm^3
• Polarizability: 35.046856 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.431

Product Information

• Purity: 95%