ChemSpider 2D Image | (Z)-N-(3-Butyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)-1-(3-ethoxy-5-nitro-4-propoxyphenyl)methanimine | C29H39N5O4S

(Z)-N-(3-Butyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)-1-(3-ethoxy-5-nitro-4-propoxyphenyl)methanimine

  • Molecular FormulaC29H39N5O4S
  • Average mass553.716 Da
  • Monoisotopic mass553.272278 Da
  • ChemSpider ID60138926

  • Double-bond stereo - Double-bond stereo

More details:

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

(Z)-N-(3-Butyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)-1-(3-ethoxy-5-nitro-4-propoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(Z)-N-(3-Butyl-5-{[4-(2-methyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)-1-(3-ethoxy-5-nitro-4-propoxyphenyl)methanimine [ACD/IUPAC Name]
(Z)-N-(3-Butyl-5-{[4-(2-méthyl-2-propanyl)benzyl]sulfanyl}-4H-1,2,4-triazol-4-yl)-1-(3-éthoxy-5-nitro-4-propoxyphényl)méthanimine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-butyl-5-[[[4-(1,1-dimethylethyl)phenyl]methyl]thio]-N-[(1Z)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylene]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 701.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 377.8±35.7 °C
Index of Refraction: 1.583
Molar Refractivity: 157.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 2
ACD/LogP: 9.62
ACD/LogD (pH 5.5): 7.85
ACD/BCF (pH 5.5): 542581.06
ACD/KOC (pH 5.5): 442829.84
ACD/LogD (pH 7.4): 7.85
ACD/BCF (pH 7.4): 542858.75
ACD/KOC (pH 7.4): 443056.50
Polar Surface Area: 133 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 43.0±7.0 dyne/cm
Molar Volume: 471.1±7.0 cm3

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