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

• ChemBase ID: 470457
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1(c(nnc1SCC(=O)O)c1ccncc1)C(c1ccccc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1C(c1ccccc1)C)c1ccncc1
• InChI: InChI=1S/C17H16N4O2S/c1-12(13-5-3-2-4-6-13)21-16(14-7-9-18-10-8-14)19-20-17(21)24-11-15(22)23/h2-10,12H,11H2,1H3,(H,22,23)
• InChIKey: YMICILFPCZCISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.17
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.37

JChem

• Molar Refractivity: 104.5662 cm^3
• Polarizability: 36.099483 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5208595
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8848208
• LogD (pH = 7.4): -0.6928386
• Log P: 1.9757447