ChemSpider 2D Image | 1-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-pyrimidinyl)-1,4-diazepane | C14H21N7

1-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-pyrimidinyl)-1,4-diazepane

  • Molecular FormulaC14H21N7
  • Average mass287.363 Da
  • Monoisotopic mass287.185852 Da
  • ChemSpider ID32074563

More details:

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

1-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-pyrimidinyl)-1,4-diazepan [German] [ACD/IUPAC Name]
1-[(1-Ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-(2-pyrimidinyl)-1,4-diazepane [ACD/IUPAC Name]
1-[(1-Éthyl-1H-1,2,4-triazol-5-yl)méthyl]-4-(2-pyrimidinyl)-1,4-diazépane [French] [ACD/IUPAC Name]
1H-1,4-Diazepine, 1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]hexahydro-4-(2-pyrimidinyl)- [ACD/Index Name]
1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane

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

Density: 1.3±0.1 g/cm3
Boiling Point: 504.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.6±32.9 °C
Index of Refraction: 1.671
Molar Refractivity: 83.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): 0.27
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.46
ACD/LogD (pH 7.4): 0.63
ACD/BCF (pH 7.4): 1.78
ACD/KOC (pH 7.4): 52.35
Polar Surface Area: 63 Å2
Polarizability: 33.0±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 222.8±7.0 cm3

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