ChemSpider 2D Image | 2-{[4-Allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl}ethanone | C22H26ClN7O2S

2-{[4-Allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl}ethanone

  • Molecular FormulaC22H26ClN7O2S
  • Average mass488.005 Da
  • Monoisotopic mass487.155731 Da
  • ChemSpider ID68887643

More details:

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

2-{[4-Allyl-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl}ethanone [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-chlorophényl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{4-[(5-méthyl-1,3,4-oxadiazol-2-yl)méthyl]-1,4-diazépan-1-yl}éthanone [French] [ACD/IUPAC Name]
2-{[4-Allyl-5-(3-chlorphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-{4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-diazepan-1-yl}ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-[[5-(3-chlorophenyl)-4-(2-propen-1-yl)-4H-1,2,4-triazol-3-yl]thio]-1-[hexahydro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1H-1,4-diazepin-1-yl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 708.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 382.0±35.7 °C
Index of Refraction: 1.680
Molar Refractivity: 132.1±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.05
ACD/KOC (pH 5.5): 714.14
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.13
ACD/KOC (pH 7.4): 765.96
Polar Surface Area: 118 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 55.6±7.0 dyne/cm
Molar Volume: 349.4±7.0 cm3

Click to predict properties on the Chemicalize site


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