[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)(3-phenylpropyl)amine

• ChemBase ID: 484370
• Molecular Formular: C21H25ClN4S
• Molecular Mass: 400.968
• Monoisotopic Mass: 400.1488455
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(CCCc1ccccc1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)CCCc1ccccc1
• InChI: InChI=1S/C21H25ClN4S/c1-25(14-8-11-17-9-4-3-5-10-17)15-20-23-24-21(26(20)2)27-16-18-12-6-7-13-19(18)22/h3-7,9-10,12-13H,8,11,14-16H2,1-2H3
• InChIKey: FKZOEZHLOYKTAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)(3-phenylpropyl)amine
• IUPAC Traditional name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)(3-phenylpropyl)amine
• Synonyms: ({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)methyl(3-phenylpropyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4999459
• LogD (pH = 7.4): 4.943292
• Log P: 5.1274734
• Molar Refractivity: 117.6628 cm^3
• Polarizability: 44.648766 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.9
• LOG S: -5.83
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 9