ChemSpider 2D Image | 4-({[4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-isopropyl-7-methyl-2H-chromen-2-one | C29H28N4O3S

4-({[4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-isopropyl-7-methyl-2H-chromen-2-one

  • Molecular FormulaC29H28N4O3S
  • Average mass512.623 Da
  • Monoisotopic mass512.188232 Da
  • ChemSpider ID3451447

More details:

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

2H-1-Benzopyran-2-one, 4-[[[4-(4-ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]thio]methyl]-7-methyl-6-(1-methylethyl)- [ACD/Index Name]
4-({[4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-isopropyl-7-methyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-({[4-(4-Ethoxyphenyl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)-6-isopropyl-7-methyl-2H-chromen-2-one [ACD/IUPAC Name]
4-({[4-(4-Éthoxyphényl)-5-(3-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)-6-isopropyl-7-méthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]

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

MLS000389558 [DBID]
SMR000255832 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 726.1±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 392.9±35.7 °C
Index of Refraction: 1.653
Molar Refractivity: 147.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 8.09
ACD/LogD (pH 5.5): 6.17
ACD/BCF (pH 5.5): 28963.76
ACD/KOC (pH 5.5): 54360.91
ACD/LogD (pH 7.4): 6.17
ACD/BCF (pH 7.4): 28985.46
ACD/KOC (pH 7.4): 54401.63
Polar Surface Area: 104 Å2
Polarizability: 58.4±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 402.4±7.0 cm3

Click to predict properties on the Chemicalize site


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