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

• ChemBase ID: 759017
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(=O)O)CC(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(2)7-13-16-17-15(22-9-14(19)20)18(13)11-5-4-6-12(8-11)21-3/h4-6,8,10H,7,9H2,1-3H3,(H,19,20)
• InChIKey: JQKXQHPKENPROD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7910771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.92924887
• LogD (pH = 7.4): -0.6195985
• Log P: 2.5359573
• Molar Refractivity: 97.3674 cm^3
• Polarizability: 33.62019 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.4
• LOG S: -3.2
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 7