ChemSpider 2D Image | 2-Methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)-2-propanol | C22H21F3N6O2S

2-Methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)-2-propanol

  • Molecular FormulaC22H21F3N6O2S
  • Average mass490.501 Da
  • Monoisotopic mass490.139893 Da
  • ChemSpider ID30811472

More details:






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

1H-Pyrazole-1-ethanol, 4-[4,5-dihydro-2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl][1]benzoxepino[5,4-d]thiazol-8-yl]-α,α-dimethyl- [ACD/Index Name]
2-Methyl-1-(4-{2-[1-(2,2,2-trifluorethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)-2-propanol [German] [ACD/IUPAC Name]
2-Methyl-1-(4-{2-[1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxepino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)-2-propanol [ACD/IUPAC Name]
2-Méthyl-1-(4-{2-[1-(2,2,2-trifluoroéthyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydro[1]benzoxépino[5,4-d][1,3]thiazol-8-yl}-1H-pyrazol-1-yl)-2-propanol [French] [ACD/IUPAC Name]
2-Methyl-1-(4-{2-[1-(2,2,2-Trifluoroethyl)-1h-1,2,4-Triazol-5-Yl]-4,5-Dihydro[1]benzoxepino[5,4-D][1,3]thiazol-8-Yl}-1h-Pyrazol-1-Yl)propan-2-Ol
10.1016/j.bmcl.2013.02.102
1JV

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

Density: 1.5±0.1 g/cm3
Boiling Point: 708.8±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 108.8±3.0 kJ/mol
Flash Point: 382.4±35.7 °C
Index of Refraction: 1.685
Molar Refractivity: 121.7±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 673.66
ACD/KOC (pH 5.5): 3682.93
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 673.69
ACD/KOC (pH 7.4): 3683.10
Polar Surface Area: 119 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 320.2±7.0 cm3

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