ChemSpider 2D Image | 1-(3,4-Dichlorophenyl)-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone | C27H25Cl2N3O2S

1-(3,4-Dichlorophenyl)-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone

  • Molecular FormulaC27H25Cl2N3O2S
  • Average mass526.477 Da
  • Monoisotopic mass525.104431 Da
  • ChemSpider ID21593500

More details:

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

1-(3,4-Dichlorophenyl)-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanone [ACD/IUPAC Name]
1-(3,4-Dichlorophényl)-2-[(5-{[4-(2-méthyl-2-propanyl)phénoxy]méthyl}-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dichlorphenyl)-2-[(5-{[4-(2-methyl-2-propanyl)phenoxy]methyl}-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 1-(3,4-dichlorophenyl)-2-[[5-[[4-(1,1-dimethylethyl)phenoxy]methyl]-4-phenyl-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
2-({5-[(4-tert-butylphenoxy)methyl]-4-phenyl-4H-1,2,4-triazol-3-yl}sulfanyl)-1-(3,4-dichlorophenyl)ethanone

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

Density: 1.3±0.1 g/cm3
Boiling Point: 708.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.7±3.0 kJ/mol
Flash Point: 382.5±35.7 °C
Index of Refraction: 1.626
Molar Refractivity: 146.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 9.05
ACD/LogD (pH 5.5): 7.03
ACD/BCF (pH 5.5): 129198.80
ACD/KOC (pH 5.5): 158568.09
ACD/LogD (pH 7.4): 7.03
ACD/BCF (pH 7.4): 129199.80
ACD/KOC (pH 7.4): 158569.31
Polar Surface Area: 82 Å2
Polarizability: 57.9±0.5 10-24cm3
Surface Tension: 46.2±7.0 dyne/cm
Molar Volume: 412.6±7.0 cm3

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