ChemSpider 2D Image | 2-{4-[4-Methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}nicotinonitrile | C18H20N8

2-{4-[4-Methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}nicotinonitrile

  • Molecular FormulaC18H20N8
  • Average mass348.405 Da
  • Monoisotopic mass348.181091 Da
  • ChemSpider ID30940352

More details:






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

2-{4-[4-Methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}nicotinonitril [German] [ACD/IUPAC Name]
2-{4-[4-Methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}nicotinonitrile [ACD/IUPAC Name]
2-{4-[4-Méthyl-5-(1H-pyrazol-1-ylméthyl)-4H-1,2,4-triazol-3-yl]-1-pipéridinyl}nicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl]- [ACD/Index Name]
2-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}nicotinonitrile

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

Density: 1.4±0.1 g/cm3
Boiling Point: 630.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.3±3.0 kJ/mol
Flash Point: 335.3±34.3 °C
Index of Refraction: 1.722
Molar Refractivity: 101.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.63
ACD/LogD (pH 5.5): 1.23
ACD/BCF (pH 5.5): 4.53
ACD/KOC (pH 5.5): 90.29
ACD/LogD (pH 7.4): 1.42
ACD/BCF (pH 7.4): 7.04
ACD/KOC (pH 7.4): 140.37
Polar Surface Area: 88 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 60.2±7.0 dyne/cm
Molar Volume: 255.4±7.0 cm3

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