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

• ChemBase ID: 350026
• Molecular Formular: C15H22N4O3S
• Molecular Mass: 338.42518
• Monoisotopic Mass: 338.14126158
• SMILES: S(=O)(=O)(N(c1ccc(c2nc(nn2CC)CCOC)cc1)C)C
• Canonical SMILES: COCCc1nn(c(n1)c1ccc(cc1)N(S(=O)(=O)C)C)CC
• InChI: InChI=1S/C15H22N4O3S/c1-5-19-15(16-14(17-19)10-11-22-3)12-6-8-13(9-7-12)18(2)23(4,20)21/h6-9H,5,10-11H2,1-4H3
• InChIKey: ZWUXMVDNNOZKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.346975
• LogD (pH = 7.4): 1.3470407
• Log P: 1.3470415
• Molar Refractivity: 111.3428 cm^3
• Polarizability: 35.26561 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.48
• LOG S: -2.93
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6