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

• ChemBase ID: 515421
• Molecular Formular: C21H25ClN4S
• Molecular Mass: 400.968
• Monoisotopic Mass: 400.1488455
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1ccc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(cc1)CN(Cc1nnc(n1C)SCc1ccccc1Cl)C
• InChI: InChI=1S/C21H25ClN4S/c1-4-16-9-11-17(12-10-16)13-25(2)14-20-23-24-21(26(20)3)27-15-18-7-5-6-8-19(18)22/h5-12H,4,13-15H2,1-3H3
• InChIKey: DBJHHIAWMQHMHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3753786
• LogD (pH = 7.4): 5.3080654
• Log P: 5.3522334
• Molar Refractivity: 117.949 cm^3
• Polarizability: 44.644047 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -5.64
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7