ChemSpider 2D Image | (4aR)-6-Butyl-2-{2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl}-4,4a-dihydroimidazo[5,1-f][1,2,4]triazine-5,7(1H,6H)-dione | C23H34N6O5S

(4aR)-6-Butyl-2-{2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl}-4,4a-dihydroimidazo[5,1-f][1,2,4]triazine-5,7(1H,6H)-dione

  • Molecular FormulaC23H34N6O5S
  • Average mass506.618 Da
  • Monoisotopic mass506.231140 Da
  • ChemSpider ID24716711

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(4aR)-6-Butyl-2-{2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl}-4,4a-dihydroimidazo[5,1-f][1,2,4]triazin-5,7(1H,6H)-dion [German] [ACD/IUPAC Name]
(4aR)-6-Butyl-2-{2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl}-4,4a-dihydroimidazo[5,1-f][1,2,4]triazine-5,7(1H,6H)-dione [ACD/IUPAC Name]
(4aR)-6-Butyl-2-{2-éthoxy-5-[(4-éthyl-1-pipérazinyl)sulfonyl]phényl}-4,4a-dihydroimidazo[5,1-f][1,2,4]triazine-5,7(1H,6H)-dione [French] [ACD/IUPAC Name]
Imidazo[5,1-f][1,2,4]triazine-5,7(3H,6H)-dione, 6-butyl-2-[2-ethoxy-5-[(4-ethyl-1-piperazinyl)sulfonyl]phenyl]-4,4a-dihydro-, (4aR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL515508/

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.3±34.3 °C
Index of Refraction: 1.659
Molar Refractivity: 132.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 1.96
ACD/LogD (pH 5.5): -0.17
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.82
ACD/LogD (pH 7.4): 1.86
ACD/BCF (pH 7.4): 13.52
ACD/KOC (pH 7.4): 195.13
Polar Surface Area: 123 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 57.0±7.0 dyne/cm
Molar Volume: 359.7±7.0 cm3

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