ChemSpider 2D Image | 1-[(5S)-2,5-Dimethyl-1-(1H-1,2,4-triazol-3-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone | C23H28N8OS

1-[(5S)-2,5-Dimethyl-1-(1H-1,2,4-triazol-3-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

  • Molecular FormulaC23H28N8OS
  • Average mass464.586 Da
  • Monoisotopic mass464.210663 Da
  • ChemSpider ID62577006

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(5S)-2,5-Dimethyl-1-(1H-1,2,4-triazol-3-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-[(5S)-2,5-Dimethyl-1-(1H-1,2,4-triazol-3-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-[(5S)-2,5-Diméthyl-1-(1H-1,2,4-triazol-3-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phényl-5-(1-pipéridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
1-[(5S)-2,5-Dimethyl-1-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanon [German] [ACD/IUPAC Name]
1-[(5S)-2,5-Dimethyl-1-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone [ACD/IUPAC Name]
1-[(5S)-2,5-Diméthyl-1-(1H-1,2,4-triazol-5-yl)-4,5-dihydro-1H-pyrrol-3-yl]-2-{[4-phényl-5-(1-pipéridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[(5S)-4,5-dihydro-2,5-dimethyl-1-(1H-1,2,4-triazol-3-yl)-1H-pyrrol-3-yl]-2-[[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]thio]- [ACD/Index Name]
Ethanone, 1-[(5S)-4,5-dihydro-2,5-dimethyl-1-(1H-1,2,4-triazol-5-yl)-1H-pyrrol-3-yl]-2-[[4-phenyl-5-(1-piperidinyl)-4H-1,2,4-triazol-3-yl]thio]- [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: 696.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.0±3.0 kJ/mol
Flash Point: 374.8±34.3 °C
Index of Refraction: 1.739
Molar Refractivity: 131.2±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 160.59
ACD/KOC (pH 5.5): 1252.38
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 192.56
ACD/KOC (pH 7.4): 1501.68
Polar Surface Area: 121 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 60.7±7.0 dyne/cm
Molar Volume: 325.9±7.0 cm3

Click to predict properties on the Chemicalize site


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