ChemSpider 2D Image | Ethyl 4-({[(5-{[(adamantan-1-ylcarbonyl)amino]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate | C27H35N5O4S

Ethyl 4-({[(5-{[(adamantan-1-ylcarbonyl)amino]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate

  • Molecular FormulaC27H35N5O4S
  • Average mass525.663 Da
  • Monoisotopic mass525.240967 Da
  • ChemSpider ID2810741

More details:

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

4-({2-[(5-{[(Adamantan-1-ylcarbonyl)amino]méthyl}-4-éthyl-4H-1,2,4-triazol-3-yl)sulfanyl]acétyl}amino)benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[2-[[4-ethyl-5-[[(tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)amino]methyl]-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester [ACD/Index Name]
Ethyl 4-({[(5-{[(adamantan-1-ylcarbonyl)amino]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoate [ACD/IUPAC Name]
Ethyl-4-({[(5-{[(adamantan-1-ylcarbonyl)amino]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)benzoat [German] [ACD/IUPAC Name]
476438-57-0 [RN]
ethyl 4-(2-((5-(((1s,3s)-adamantane-1-carboxamido)methyl)-4-ethyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoate
ethyl 4-[[2-[[5-[(adamantane-1-carbonylamino)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
ethyl 4-{2-[(5-{[(adamantan-1-yl)formamido]methyl}-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamido}benzoate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.695
    Molar Refractivity: 142.3±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1181.10
    ACD/KOC (pH 5.5): 5504.76
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1181.14
    ACD/KOC (pH 7.4): 5504.92
    Polar Surface Area: 141 Å2
    Polarizability: 56.4±0.5 10-24cm3
    Surface Tension: 58.0±7.0 dyne/cm
    Molar Volume: 370.2±7.0 cm3

    Click to predict properties on the Chemicalize site


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