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

• ChemBase ID: 686682
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: n1(c(nnc1SCC(=O)O)C1CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)n1c(SCC(=O)O)nnc1C1CC1)OC
• InChI: InChI=1S/C15H17N3O4S/c1-21-10-5-6-12(22-2)11(7-10)18-14(9-3-4-9)16-17-15(18)23-8-13(19)20/h5-7,9H,3-4,8H2,1-2H3,(H,19,20)
• InChIKey: RUTRPFFIFPPCMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5268912
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.13959628
• LogD (pH = 7.4): -1.5297697
• Log P: 1.6867613
• Molar Refractivity: 97.4533 cm^3
• Polarizability: 33.60941 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: 1.37
• LOG S: -2.42
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 7