[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl][(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine

• ChemBase ID: 717283
• Molecular Formular: C22H25ClN4OS
• Molecular Mass: 428.9781
• Monoisotopic Mass: 428.14376012
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(C/C=C/c1ccc(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/CN(Cc1nnc(n1C)SCc1ccccc1Cl)C
• InChI: InChI=1S/C22H25ClN4OS/c1-26(14-6-7-17-10-12-19(28-3)13-11-17)15-21-24-25-22(27(21)2)29-16-18-8-4-5-9-20(18)23/h4-13H,14-16H2,1-3H3/b7-6+
• InChIKey: MCNHJBJPPRFMLF-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl][(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• IUPAC Traditional name: [(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl][(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]methylamine
• Synonyms: (2E)-N-({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)-3-(4-methoxyphenyl)-N-methyl-2-propen-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.054413
• LogD (pH = 7.4): 4.818929
• Log P: 4.846488
• Molar Refractivity: 125.0886 cm^3
• Polarizability: 47.070393 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.72
• LOG S: -5.6
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8