ChemSpider 2D Image | 4-({[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile | C19H15N5OS

4-({[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile

  • Molecular FormulaC19H15N5OS
  • Average mass361.420 Da
  • Monoisotopic mass361.099731 Da
  • ChemSpider ID21802292

More details:






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

4-({[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitril [German] [ACD/IUPAC Name]
4-({[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile [ACD/IUPAC Name]
4-({[4-Allyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile
4-(2-{[4-Allyl-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)benzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-[2-[[4-(2-propen-1-yl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]- [ACD/Index Name]
4-({[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile
4-(2-{[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)benzonitrile

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 641.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.7±3.0 kJ/mol
Flash Point: 342.0±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 2.53
ACD/BCF (pH 5.5): 49.54
ACD/KOC (pH 5.5): 568.38
ACD/LogD (pH 7.4): 2.53
ACD/BCF (pH 7.4): 49.64
ACD/KOC (pH 7.4): 569.46
Polar Surface Area: 110 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 285.5±7.0 cm3

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