ChemSpider 2D Image | Cyclohexyl 2-(benzylsulfanyl)-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate | C33H42N4O4S

Cyclohexyl 2-(benzylsulfanyl)-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

  • Molecular FormulaC33H42N4O4S
  • Average mass590.776 Da
  • Monoisotopic mass590.292664 Da
  • ChemSpider ID12189838

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidine-6-carboxylic acid, 7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4,7-dihydro-5-methyl-2-[(phenylmethyl)thio]-, cyclohexyl ester [ACD/Index Name]
2-(Benzylsulfanyl)-7-[3-éthoxy-4-(3-méthylbutoxy)phényl]-5-méthyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 2-(benzylsulfanyl)-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Cyclohexyl 2-(benzylsulfanyl)-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
Cyclohexyl-2-(benzylsulfanyl)-7-[3-ethoxy-4-(3-methylbutoxy)phenyl]-5-methyl-1,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 720.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 105.2±3.0 kJ/mol
Flash Point: 389.2±35.7 °C
Index of Refraction: 1.624
Molar Refractivity: 167.1±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: 9.40
ACD/LogD (pH 5.5): 8.11
ACD/BCF (pH 5.5): 858129.31
ACD/KOC (pH 5.5): 614890.63
ACD/LogD (pH 7.4): 8.11
ACD/BCF (pH 7.4): 858185.88
ACD/KOC (pH 7.4): 614931.13
Polar Surface Area: 113 Å2
Polarizability: 66.2±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 473.0±7.0 cm3

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