ChemSpider 2D Image | probe 1.1 [PMID: 24187130] | C21H17F3N4OS

probe 1.1 [PMID: 24187130]

  • Molecular FormulaC21H17F3N4OS
  • Average mass430.446 Da
  • Monoisotopic mass430.107513 Da
  • ChemSpider ID58145205

More details:

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

2-[4-(2-Furylmethyl)-5-{[4-methyl-3-(trifluormethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]pyridin [German] [ACD/IUPAC Name]
2-[4-(2-Furylmethyl)-5-{[4-methyl-3-(trifluoromethyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]pyridine [ACD/IUPAC Name]
2-[4-(2-Furylméthyl)-5-{[4-méthyl-3-(trifluorométhyl)benzyl]sulfanyl}-4H-1,2,4-triazol-3-yl]pyridine [French] [ACD/IUPAC Name]
probe 1.1 [PMID: 24187130]
Pyridine, 2-[4-(2-furanylmethyl)-5-[[[4-methyl-3-(trifluoromethyl)phenyl]methyl]thio]-4H-1,2,4-triazol-3-yl]- [ACD/Index Name]
2-[4-(furan-2-ylmethyl)-5-[[4-methyl-3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
KSC-12-192
probe 1.1

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

Density: 1.4±0.1 g/cm3
Boiling Point: 576.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 302.5±32.9 °C
Index of Refraction: 1.624
Molar Refractivity: 111.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.53
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3543.50
ACD/KOC (pH 5.5): 12085.83
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3543.54
ACD/KOC (pH 7.4): 12085.96
Polar Surface Area: 82 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 315.5±7.0 cm3

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