ChemSpider 2D Image | 11-[(5-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C27H27N7O2S

11-[(5-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

  • Molecular FormulaC27H27N7O2S
  • Average mass513.614 Da
  • Monoisotopic mass513.194702 Da
  • ChemSpider ID39325756

More details:

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

1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-[[5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-1-phenyl-1H-1,2,3-triazol-4-yl]carbonyl]-1,2,3,4,5,6-hexahydro- [ACD/Index Name]
11-[(5-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
11-[(5-{[(4,6-Dimethyl-2-pyrimidinyl)sulfanyl]methyl}-1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
11-[(5-{[(4,6-Diméthyl-2-pyrimidinyl)sulfanyl]méthyl}-1-phényl-1H-1,2,3-triazol-4-yl)carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
3-(5-(((4,6-dimethylpyrimidin-2-yl)thio)methyl)-1-phenyl-1H-1,2,3-triazole-4-carbonyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one

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

Density: 1.5±0.1 g/cm3
Boiling Point: 833.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 121.2±3.0 kJ/mol
Flash Point: 458.1±37.1 °C
Index of Refraction: 1.755
Molar Refractivity: 144.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.62
ACD/KOC (pH 5.5): 248.89
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.62
ACD/KOC (pH 7.4): 248.91
Polar Surface Area: 122 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 62.4±7.0 dyne/cm
Molar Volume: 354.1±7.0 cm3

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