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

• ChemBase ID: 825809
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: n1(c(nnc1SCC(=O)O)Cc1ccncc1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C17H16N4O2S/c1-12-2-4-14(5-3-12)21-15(10-13-6-8-18-9-7-13)19-20-17(21)24-11-16(22)23/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: UTEHHEDLKAFAEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -2.76
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.7935072
• LogD (pH = 7.4): -0.7336221
• Log P: 1.5387603
• Molar Refractivity: 104.7339 cm^3
• Polarizability: 36.019794 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5652251
• H Acceptors: 5