ChemSpider 2D Image | 2-(2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-4-(4-(2,2,3,3-tetrafluoropropoxy)phenyl)-3(2H,4H)-1,2,4-triazolone | C23H20F6N6O3

2-(2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-4-(4-(2,2,3,3-tetrafluoropropoxy)phenyl)-3(2H,4H)-1,2,4-triazolone

  • Molecular FormulaC23H20F6N6O3
  • Average mass542.434 Da
  • Monoisotopic mass542.150085 Da
  • ChemSpider ID117367

More details:

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

2-(2-(2,4-Difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl)-4-(4-(2,2,3,3-tetrafluoropropoxy)phenyl)-3(2H,4H)-1,2,4-triazolone
2-[3-(2,4-Difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
2-[3-(2,4-Difluorophényl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-4-[4-(2,2,3,3-tétrafluoropropoxy)phényl]-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
2-[3-(2,4-Difluorphenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)-2-butanyl]-4-[4-(2,2,3,3-tetrafluorpropoxy)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
3H-1,2,4-Triazol-3-one, 2-[2-(2,4-difluorophenyl)-2-hydroxy-1-methyl-3-(1H-1,2,4-triazol-1-yl)propyl]-2,4-dihydro-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]- [ACD/Index Name]
155432-64-7 [RN]
2-(2-(2,4-DIFLUOROPHENYL)-2-HYDROXY-1-METHYL-3-(1H-1,2,4-TRIAZOL-1-YL)PROPYL)-4-(4-(2,2,3,3- TETRAFLUOROPROPOXY)PHENYL)- 3(2H,4H)-1,2,4-TRIAZOLONE
2-[(2R,3R)-3-(2,4-DIFLUOROPHENYL)-3-HYDROXY-4-(1H-1,2,4-TRIAZOL-1-YL)BUTAN-2-YL]-4-[4-(2,2,3,3-TETRAFLUOROPROPOXY)PHENYL]-2,4-DIHYDRO-3H-1,2,4-TRIAZOL-3-ONE

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

TAK-187 [DBID]
08VSM3612T [DBID]
Tak 187 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 660.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.1±3.0 kJ/mol
Flash Point: 353.2±34.3 °C
Index of Refraction: 1.590
Molar Refractivity: 122.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.92
ACD/KOC (pH 5.5): 603.47
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 54.17
ACD/KOC (pH 7.4): 606.20
Polar Surface Area: 96 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 363.0±7.0 cm3

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