ChemSpider 2D Image | (3S,7aR)-3-[(3R)-5-Methyl-3H-pyrazol-3-yl]tetrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6(5H)-imine | C7H11N7S

(3S,7aR)-3-[(3R)-5-Methyl-3H-pyrazol-3-yl]tetrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6(5H)-imine

  • Molecular FormulaC7H11N7S
  • Average mass225.274 Da
  • Monoisotopic mass225.079666 Da
  • ChemSpider ID62410704

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S,7aR)-3-[(3R)-5-Methyl-3H-pyrazol-3-yl]-1,2,3,7a-tetrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amin [German] [ACD/IUPAC Name]
(3S,7aR)-3-[(3R)-5-Methyl-3H-pyrazol-3-yl]-1,2,3,7a-tetrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine [ACD/IUPAC Name]
(3S,7aR)-3-[(3R)-5-Méthyl-3H-pyrazol-3-yl]-1,2,3,7a-tétrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine [French] [ACD/IUPAC Name]
(3S,7aR)-3-[(3R)-5-Methyl-3H-pyrazol-3-yl]tetrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6(5H)-imin [German] [ACD/IUPAC Name]
(3S,7aR)-3-[(3R)-5-Methyl-3H-pyrazol-3-yl]tetrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6(5H)-imine [ACD/IUPAC Name]
(3S,7aR)-3-[(3R)-5-Méthyl-3H-pyrazol-3-yl]tétrahydro[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6(5H)-imine [French] [ACD/IUPAC Name]
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazol-6(5H)-imine, tetrahydro-3-[(3R)-5-methyl-3H-pyrazol-3-yl]-, (3S,7aR)- [ACD/Index Name]
1,2,4-Triazolo[3,4-b][1,3,4]thiadiazol-6-amine, 1,2,3,7a-tetrahydro-3-[(3R)-5-methyl-3H-pyrazol-3-yl]-, (3S,7aR)- [ACD/Index Name]

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

Density: 2.2±0.1 g/cm3
Boiling Point: 351.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 166.1±30.7 °C
Index of Refraction: 2.110
Molar Refractivity: 55.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.01
ACD/LogD (pH 5.5): -2.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 113 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 114.9±7.0 dyne/cm
Molar Volume: 104.5±7.0 cm3

Click to predict properties on the Chemicalize site


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