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

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

  • Molecular FormulaC16H18Br2N4O3S
  • Average mass506.212 Da
  • Monoisotopic mass503.946625 Da
  • ChemSpider ID126647423

  • 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-méthyl-4H-1,2,4-triazol-3-yl}sulfanyl)acétate d'isobutyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[[4-[[(1E)-(3,5-dibromo-2-hydroxyphenyl)methylene]amino]-5-methyl-4H-1,2,4-triazol-3-yl]thio]-, 2-methylpropyl ester [ACD/Index Name]
Isobutyl ({4-[(E)-(3,5-dibromo-2-hydroxybenzylidene)amino]-5-methyl-4H-1,2,4-triazol-3-yl}sulfanyl)acetate [ACD/IUPAC Name]
Isobutyl-({4-[(E)-(3,5-dibrom-2-hydroxybenzyliden)amino]-5-methyl-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: 580.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.0±3.0 kJ/mol
Flash Point: 304.6±32.9 °C
Index of Refraction: 1.663
Molar Refractivity: 109.8±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2085.14
ACD/KOC (pH 5.5): 6647.41
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 51.55
ACD/KOC (pH 7.4): 164.34
Polar Surface Area: 115 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 296.1±7.0 cm3

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