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

• ChemBase ID: 379882
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: n1(c(nnc1SCC(=O)O)C1CCOCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(SCC(=O)O)nnc1C1CCOCC1
• InChI: InChI=1S/C16H19N3O4S/c1-22-13-4-2-3-12(9-13)19-15(11-5-7-23-8-6-11)17-18-16(19)24-10-14(20)21/h2-4,9,11H,5-8,10H2,1H3,(H,20,21)
• InChIKey: IFRRUUSMLYNKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6850328
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18276574
• LogD (pH = 7.4): -1.6743497
• Log P: 1.5213256
• Molar Refractivity: 102.3416 cm^3
• Polarizability: 35.45367 Å^3
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -1.92
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 6