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

• ChemBase ID: 634280
• Molecular Formular: C16H14N4O3S
• Molecular Mass: 342.37236
• Monoisotopic Mass: 342.07866133
• SMILES: n1(c(nnc1SCC(=O)O)c1ccncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)O)nnc1c1ccncc1
• InChI: InChI=1S/C16H14N4O3S/c1-23-13-5-3-2-4-12(13)20-15(11-6-8-17-9-7-11)18-19-16(20)24-10-14(21)22/h2-9H,10H2,1H3,(H,21,22)
• InChIKey: GUIVYUBPEDCFEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4339817
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.15607788
• LogD (pH = 7.4): -1.3763276
• Log P: 1.3036519
• Molar Refractivity: 112.0949 cm^3
• Polarizability: 35.701607 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.37
• LOG S: -2.47
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 6