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

• ChemBase ID: 860138
• Molecular Formular: C15H17N3O3S
• Molecular Mass: 319.37878
• Monoisotopic Mass: 319.09906242
• SMILES: n1(c(nnc1SCC(=O)O)C1CCOCC1)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnc(n1c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C15H17N3O3S/c19-13(20)10-22-15-17-16-14(11-6-8-21-9-7-11)18(15)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,19,20)
• InChIKey: ZLBFYVBJMNGZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9563177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.24143948
• LogD (pH = 7.4): -1.3878926
• Log P: 1.7991457
• Molar Refractivity: 95.8784 cm^3
• Polarizability: 32.91405 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.66
• LOG S: -1.7
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 5