ChemSpider 2D Image | 4-[7-(3,3-Dimethyl-1-butyn-1-yl)-1-naphthyl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one | C20H21N3O2

4-[7-(3,3-Dimethyl-1-butyn-1-yl)-1-naphthyl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

  • Molecular FormulaC20H21N3O2
  • Average mass335.400 Da
  • Monoisotopic mass335.163391 Da
  • ChemSpider ID25059204

More details:

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

3H-1,2,4-Triazol-3-one, 4-[7-(3,3-dimethyl-1-butyn-1-yl)-1-naphthalenyl]-2,4-dihydro-5-methoxy-2-methyl- [ACD/Index Name]
4-[7-(3,3-Dimethyl-1-butin-1-yl)-1-naphthyl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-on [German] [ACD/IUPAC Name]
4-[7-(3,3-Dimethyl-1-butyn-1-yl)-1-naphthyl]-5-methoxy-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one [ACD/IUPAC Name]
4-[7-(3,3-Diméthyl-1-butyn-1-yl)-1-naphtyl]-5-méthoxy-2-méthyl-2,4-dihydro-3H-1,2,4-triazol-3-one [French] [ACD/IUPAC Name]
4-[7-(3,3-Dimethylbut-1-Yn-1-Yl)naphthalen-1-Yl]-5-Methoxy-2-Methyl-2,4-Dihydro-3h-1,2,4-Triazol-3-One
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 455.3±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.5±3.0 kJ/mol
Flash Point: 229.1±26.5 °C
Index of Refraction: 1.580
Molar Refractivity: 99.9±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 346.58
ACD/KOC (pH 5.5): 2288.72
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 346.58
ACD/KOC (pH 7.4): 2288.73
Polar Surface Area: 45 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 39.5±7.0 dyne/cm
Molar Volume: 300.0±7.0 cm3

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