ChemSpider 2D Image | (1S,3R)-3-({[5-(Aminomethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)cyclohexanamine | C11H21N5S

(1S,3R)-3-({[5-(Aminomethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)cyclohexanamine

  • Molecular FormulaC11H21N5S
  • Average mass255.383 Da
  • Monoisotopic mass255.151764 Da
  • ChemSpider ID57632190

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,3R)-3-({[5-(Aminomethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)cyclohexanamin [German] [ACD/IUPAC Name]
(1S,3R)-3-({[5-(Aminomethyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)cyclohexanamine [ACD/IUPAC Name]
(1S,3R)-3-({[5-(Aminométhyl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}méthyl)cyclohexanamine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazole-3-methanamine, 5-[[[(1R,3S)-3-aminocyclohexyl]methyl]thio]-4-methyl- [ACD/Index Name]
rac-(1S,3R)-3-({[5-(aminomethyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}methyl)cyclohexanamine

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

Density: 1.4±0.1 g/cm3
Boiling Point: 457.6±51.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±30.4 °C
Index of Refraction: 1.701
Molar Refractivity: 69.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.70
ACD/LogD (pH 5.5): -3.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.38
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 59.1±7.0 dyne/cm
Molar Volume: 180.1±7.0 cm3

Click to predict properties on the Chemicalize site


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