ChemSpider 2D Image | 3-{[({5-[(2-Ethoxy-4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoic acid | C27H26N4O5S

3-{[({5-[(2-Ethoxy-4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoic acid

  • Molecular FormulaC27H26N4O5S
  • Average mass518.584 Da
  • Monoisotopic mass518.162415 Da
  • ChemSpider ID1653780

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3-{[({5-[(2-Ethoxy-4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoesäure [German] [ACD/IUPAC Name]
3-{[({5-[(2-Ethoxy-4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoic acid [ACD/IUPAC Name]
Acide 3-{[2-({5-[(2-éthoxy-4-méthylphénoxy)méthyl]-4-phényl-4H-1,2,4-triazol-3-yl}sulfanyl)acétyl]amino}benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]- [ACD/Index Name]
3-(2-((5-((2-ethoxy-4-methylphenoxy)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid
3-(2-{[5-(2-ethoxy-4-methylphenoxymethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
3-[[2-[[5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
3-[2-({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetamido]benzoic acid
3-{[({5-[(2-ethoxy-4-methylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}thio)acetyl]amino}benzoic acid
3-{2-[5-(2-Ethoxy-4-methyl-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetylamino}-benzoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.642
    Molar Refractivity: 142.7±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 3.87
    ACD/BCF (pH 5.5): 231.89
    ACD/KOC (pH 5.5): 669.44
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 7.48
    ACD/KOC (pH 7.4): 21.59
    Polar Surface Area: 141 Å2
    Polarizability: 56.6±0.5 10-24cm3
    Surface Tension: 52.0±7.0 dyne/cm
    Molar Volume: 395.1±7.0 cm3

    Click to predict properties on the Chemicalize site


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