ChemSpider 2D Image | Ethyl 4-({3-(adamantan-1-yl)-4-[(E)-(4-hydroxybenzylidene)amino]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1-piperazinecarboxylate | C27H36N6O3S

Ethyl 4-({3-(adamantan-1-yl)-4-[(E)-(4-hydroxybenzylidene)amino]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1-piperazinecarboxylate

  • Molecular FormulaC27H36N6O3S
  • Average mass524.678 Da
  • Monoisotopic mass524.256958 Da
  • ChemSpider ID30838023

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinecarboxylic acid, 4-[[4,5-dihydro-4-[[(1E)-(4-hydroxyphenyl)methylene]amino]-5-thioxo-3-tricyclo[3.3.1.13,7]dec-1-yl-1H-1,2,4-triazol-1-yl]methyl]-, ethyl ester [ACD/Index Name]
4-({3-(Adamantan-1-yl)-4-[(E)-(4-hydroxybenzylidène)amino]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}méthyl)-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-({3-(adamantan-1-yl)-4-[(E)-(4-hydroxybenzylidene)amino]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl-4-({3-(adamantan-1-yl)-4-[(E)-(4-hydroxybenzyliden)amino]-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}methyl)-1-piperazincarboxylat [German] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 643.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.4±3.0 kJ/mol
Flash Point: 342.7±34.3 °C
Index of Refraction: 1.728
Molar Refractivity: 144.4±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.61
ACD/BCF (pH 5.5): 313.27
ACD/KOC (pH 5.5): 2025.13
ACD/LogD (pH 7.4): 3.63
ACD/BCF (pH 7.4): 325.59
ACD/KOC (pH 7.4): 2104.73
Polar Surface Area: 116 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 60.5±7.0 dyne/cm
Molar Volume: 362.4±7.0 cm3

Click to predict properties on the Chemicalize site


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