ChemSpider 2D Image | 3-(4-{[3-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propanenitrile | C17H15N9

3-(4-{[3-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propanenitrile

  • Molecular FormulaC17H15N9
  • Average mass345.361 Da
  • Monoisotopic mass345.145050 Da
  • ChemSpider ID35259945

More details:






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

1H-Pyrazolo[3,4-d]pyrimidine-1-propanenitrile, 4-[[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]amino]- [ACD/Index Name]
3-(4-{[3-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propanenitrile [ACD/IUPAC Name]
3-(4-{[3-(1H-1,2,4-Triazol-1-ylméthyl)phényl]amino}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propanenitrile [French] [ACD/IUPAC Name]
3-(4-{[3-(1H-1,2,4-Triazol-1-ylmethyl)phenyl]amino}-1H-pyrazolo[3,4-d]pyrimidin-1-yl)propannitril [German] [ACD/IUPAC Name]
https://mcule.com/MCULE-4530675233

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

Density: 1.4±0.1 g/cm3
Boiling Point: 673.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.4±34.3 °C
Index of Refraction: 1.766
Molar Refractivity: 98.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 2.87
ACD/KOC (pH 5.5): 73.93
ACD/LogD (pH 7.4): 0.91
ACD/BCF (pH 7.4): 2.90
ACD/KOC (pH 7.4): 74.51
Polar Surface Area: 110 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 67.9±7.0 dyne/cm
Molar Volume: 238.8±7.0 cm3

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