ChemSpider 2D Image | (1S)-N-Methyl-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine | C17H18N6S2

(1S)-N-Methyl-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine

  • Molecular FormulaC17H18N6S2
  • Average mass370.495 Da
  • Monoisotopic mass370.103424 Da
  • ChemSpider ID30955178

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-N-Methyl-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethanamin [German] [ACD/IUPAC Name]
(1S)-N-Methyl-1-[1-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]ethanamine [ACD/IUPAC Name]
(1S)-N-Méthyl-1-[1-(2-méthyl-1,3-benzothiazol-6-yl)-3-(2-méthyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-5-yl]éthanamine [French] [ACD/IUPAC Name]
1H-1,2,4-Triazole-5-methanamine, N,α-dimethyl-1-(2-methyl-6-benzothiazolyl)-3-(2-methyl-4-thiazolyl)-, (αS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 583.6±58.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.8±32.3 °C
Index of Refraction: 1.771
Molar Refractivity: 104.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 25.68
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 51.43
ACD/KOC (pH 7.4): 536.41
Polar Surface Area: 125 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 252.1±7.0 cm3

Click to predict properties on the Chemicalize site


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