ChemSpider 2D Image | TROX-1 | C22H16ClFN6O

TROX-1

  • Molecular FormulaC22H16ClFN6O
  • Average mass434.853 Da
  • Monoisotopic mass434.105804 Da
  • ChemSpider ID24750794
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(3R)-5-(3-Chlor-4-fluorphenyl)-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-3-yl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3R)-5-(3-Chloro-4-fluorophenyl)-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-3-yl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3R)-5-(3-Chloro-4-fluorophényl)-3-méthyl-3-(5-pyrimidinylméthyl)-1-(1H-1,2,4-triazol-3-yl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3R)-5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-3-yl)-1,3-dihydro-2H-indol-2-one
2H-Indol-2-one, 5-(3-chloro-4-fluorophenyl)-1,3-dihydro-3-methyl-3-(5-pyrimidinylmethyl)-1-(1H-1,2,4-triazol-3-yl)-, (3R)- [ACD/Index Name]
TROX-1 [Wiki]
(3R)-5-(3-chloro-4-fluorophenyl)-3-methyl-3-(pyrimidin-5-ylmethyl)-1-(1H-1,2,4-triazol-5-yl)indol-2-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 659.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.0±3.0 kJ/mol
Flash Point: 352.5±34.3 °C
Index of Refraction: 1.671
Molar Refractivity: 112.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.00
ACD/KOC (pH 5.5): 547.49
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.91
ACD/KOC (pH 7.4): 546.46
Polar Surface Area: 88 Å2
Polarizability: 44.4±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 299.7±3.0 cm3

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