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-(4-methylphenyl)-5-(1-pyrrolidinyl)-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-(4-methylphenyl)-5-(1-pyrrolidinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}ethanone

  • Molecular FormulaC23H28N8OS
  • Average mass464.586 Da
  • Monoisotopic mass464.210663 Da
  • ChemSpider ID62561430

  • 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-(4-methylphenyl)-5-(1-pyrrolidinyl)-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-(4-methylphenyl)-5-(1-pyrrolidinyl)-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-(4-méthylphényl)-5-(1-pyrrolidinyl)-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-(4-methylphenyl)-5-(1-pyrrolidinyl)-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-(4-methylphenyl)-5-(1-pyrrolidinyl)-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-(4-méthylphényl)-5-(1-pyrrolidinyl)-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-(4-methylphenyl)-5-(1-pyrrolidinyl)-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-(4-methylphenyl)-5-(1-pyrrolidinyl)-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: 693.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.2±34.3 °C
Index of Refraction: 1.740
Molar Refractivity: 131.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 297.49
ACD/KOC (pH 5.5): 1966.23
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 344.82
ACD/KOC (pH 7.4): 2279.03
Polar Surface Area: 121 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 59.4±7.0 dyne/cm
Molar Volume: 325.0±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement