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

• ChemBase ID: 863819
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1(c(nnc1CCc1ccccc1)SCC(=O)O)c1cnccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1cccnc1)CCc1ccccc1
• InChI: InChI=1S/C17H16N4O2S/c22-16(23)12-24-17-20-19-15(9-8-13-5-2-1-3-6-13)21(17)14-7-4-10-18-11-14/h1-7,10-11H,8-9,12H2,(H,22,23)
• InChIKey: ONACZLLVQHQIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5803423
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.86372185
• LogD (pH = 7.4): -0.6796481
• Log P: 1.3731486
• Molar Refractivity: 104.2937 cm^3
• Polarizability: 36.02957 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.46
• LOG S: -2.53
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 7