ChemSpider 2D Image | Methyl ({4-[(E)-(3,5-dibromo-2-hydroxybenzylidene)amino]-5-(2-methyl-2-propanyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetate | C16H18Br2N4O3S

Methyl ({4-[(E)-(3,5-dibromo-2-hydroxybenzylidene)amino]-5-(2-methyl-2-propanyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetate

  • Molecular FormulaC16H18Br2N4O3S
  • Average mass506.212 Da
  • Monoisotopic mass503.946625 Da
  • ChemSpider ID126580838

  • Double-bond stereo - Double-bond stereo

More details:

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

({4-[(E)-(3,5-Dibromo-2-hydroxybenzylidène)amino]-5-(2-méthyl-2-propanyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acétate de méthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-[[(1E)-(3,5-dibromo-2-hydroxyphenyl)methylene]amino]-5-(1,1-dimethylethyl)-4H-1,2,4-triazol-3-yl]thio]-, methyl ester [ACD/Index Name]
Methyl ({4-[(E)-(3,5-dibromo-2-hydroxybenzylidene)amino]-5-(2-methyl-2-propanyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetate [ACD/IUPAC Name]
Methyl-({4-[(E)-(3,5-dibrom-2-hydroxybenzyliden)amino]-5-(2-methyl-2-propanyl)-4H-1,2,4-triazol-3-yl}sulfanyl)acetat [German] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 574.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.3±3.0 kJ/mol
Flash Point: 301.3±32.9 °C
Index of Refraction: 1.654
Molar Refractivity: 110.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.41
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 2658.87
ACD/KOC (pH 5.5): 7954.69
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 66.69
ACD/KOC (pH 7.4): 199.53
Polar Surface Area: 115 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 300.6±7.0 cm3

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