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

• ChemBase ID: 720110
• Molecular Formular: C15H19N3O3S
• Molecular Mass: 321.39466
• Monoisotopic Mass: 321.11471248
• SMILES: n1(c(nnc1SCC(=O)O)CC(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1c(SCC(=O)O)nnc1CC(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-10(2)8-13-16-17-15(22-9-14(19)20)18(13)11-6-4-5-7-12(11)21-3/h4-7,10H,8-9H2,1-3H3,(H,19,20)
• InChIKey: KFQMVVSZUFYXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

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

JChem

• Molar Refractivity: 97.3674 cm^3
• Polarizability: 33.62366 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.968086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1043705
• LogD (pH = 7.4): -0.52901036
• Log P: 2.560479