[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl][2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine

• ChemBase ID: 850633
• Molecular Formular: C14H19ClN4O2S
• Molecular Mass: 342.84426
• Monoisotopic Mass: 342.09172455
• SMILES: n1c([nH]nc1)SCCNCc1c(cc(c(c1)OC)OCC)Cl
• Canonical SMILES: COc1cc(CNCCSc2ncn[nH]2)c(cc1OCC)Cl
• InChI: InChI=1S/C14H19ClN4O2S/c1-3-21-13-7-11(15)10(6-12(13)20-2)8-16-4-5-22-14-17-9-18-19-14/h6-7,9,16H,3-5,8H2,1-2H3,(H,17,18,19)
• InChIKey: FKQRIVXICXBSTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl][2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]amine
• IUPAC Traditional name: [(2-chloro-4-ethoxy-5-methoxyphenyl)methyl][2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]amine
• Synonyms: (2-chloro-4-ethoxy-5-methoxybenzyl)[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.219124
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.01827117
• LogD (pH = 7.4): 1.3967206
• Log P: 1.4914831
• Molar Refractivity: 91.1717 cm^3
• Polarizability: 34.748177 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.1
• LOG S: -3.33
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9