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

• ChemBase ID: 660566
• Molecular Formular: C14H17N3O4S
• Molecular Mass: 323.36748
• Monoisotopic Mass: 323.09397704
• SMILES: n1(c(nnc1SCC(=O)O)C(OC)C)c1c(OC)cccc1
• Canonical SMILES: COC(c1nnc(n1c1ccccc1OC)SCC(=O)O)C
• InChI: InChI=1S/C14H17N3O4S/c1-9(20-2)13-15-16-14(22-8-12(18)19)17(13)10-6-4-5-7-11(10)21-3/h4-7,9H,8H2,1-3H3,(H,18,19)
• InChIKey: LRWHJNVWROKOIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7612095
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.12513205
• LogD (pH = 7.4): -1.6649122
• Log P: 1.6151114
• Molar Refractivity: 94.5382 cm^3
• Polarizability: 32.582195 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: 0.76
• LOG S: -1.81
• Polar Surface Area: 86.47 Å^2
• Rotatable Bonds: 7