ChemSpider 2D Image | 1-(4-{4-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]butanoyl}-2-methyl-1-piperazinyl)-2-phenyl-1-butanone | C34H39N5O2S

1-(4-{4-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]butanoyl}-2-methyl-1-piperazinyl)-2-phenyl-1-butanone

  • Molecular FormulaC34H39N5O2S
  • Average mass581.771 Da
  • Monoisotopic mass581.282471 Da
  • ChemSpider ID3519943

More details:

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

1-(4-{4-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]butanoyl}-2-methyl-1-piperazinyl)-2-phenyl-1-butanon [German] [ACD/IUPAC Name]
1-(4-{4-[(5-Benzyl-4-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]butanoyl}-2-methyl-1-piperazinyl)-2-phenyl-1-butanone [ACD/IUPAC Name]
1-(4-{4-[(5-Benzyl-4-phényl-4H-1,2,4-triazol-3-yl)sulfanyl]butanoyl}-2-méthyl-1-pipérazinyl)-2-phényl-1-butanone [French] [ACD/IUPAC Name]
1-Butanone, 1-[2-methyl-4-[1-oxo-4-[[4-phenyl-5-(phenylmethyl)-4H-1,2,4-triazol-3-yl]thio]butyl]-1-piperazinyl]-2-phenyl- [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: 810.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 117.9±3.0 kJ/mol
Flash Point: 444.1±37.1 °C
Index of Refraction: 1.634
Molar Refractivity: 173.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 2
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 5.85
ACD/BCF (pH 5.5): 16418.32
ACD/KOC (pH 5.5): 36215.27
ACD/LogD (pH 7.4): 5.85
ACD/BCF (pH 7.4): 16421.96
ACD/KOC (pH 7.4): 36223.31
Polar Surface Area: 97 Å2
Polarizability: 68.8±0.5 10-24cm3
Surface Tension: 48.4±7.0 dyne/cm
Molar Volume: 485.5±7.0 cm3

Click to predict properties on the Chemicalize site


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