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

• ChemBase ID: 352899
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: n1(c(nnc1SCC(=O)O)C1CCNCC1)c1ccc(cc1)C
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccc(cc1)C)C1CCNCC1
• InChI: InChI=1S/C16H20N4O2S/c1-11-2-4-13(5-3-11)20-15(12-6-8-17-9-7-12)18-19-16(20)23-10-14(21)22/h2-5,12,17H,6-10H2,1H3,(H,21,22)
• InChIKey: SEDDAFLNLMTYDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6371436
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4812275
• LogD (pH = 7.4): -0.47745082
• Log P: -0.47688392
• Molar Refractivity: 102.6005 cm^3
• Polarizability: 35.492546 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.13
• LOG S: -2.73
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 5