N-{2-[1-(3-chloro-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase ID: 551350
• Molecular Formular: C13H17ClN4O2S
• Molecular Mass: 328.81768
• Monoisotopic Mass: 328.07607448
• SMILES: n1(c(ncn1)CCN(S(=O)(=O)C)C)c1c(c(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1C)n1ncnc1CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C13H17ClN4O2S/c1-10-11(14)5-4-6-12(10)18-13(15-9-16-18)7-8-17(2)21(3,19)20/h4-6,9H,7-8H2,1-3H3
• InChIKey: ACTWWIPOFJWVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(3-chloro-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC Traditional name: N-{2-[2-(3-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]ethyl}-N-methylmethanesulfonamide
• Synonyms: N-{2-[1-(3-chloro-2-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4634817
• LogD (pH = 7.4): 1.4635193
• Log P: 1.4635198
• Molar Refractivity: 83.8811 cm^3
• Polarizability: 32.87305 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.55
• LOG S: -3.78
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4