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

• ChemBase ID: 661475
• Molecular Formular: C19H27ClN4S
• Molecular Mass: 378.96248
• Monoisotopic Mass: 378.16449556
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(CC1CCCCC1)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)SCc1ccccc1Cl)CC1CCCCC1
• InChI: InChI=1S/C19H27ClN4S/c1-23(12-15-8-4-3-5-9-15)13-18-21-22-19(24(18)2)25-14-16-10-6-7-11-17(16)20/h6-7,10-11,15H,3-5,8-9,12-14H2,1-2H3
• InChIKey: WPBXJHOOHWCICC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8443744
• LogD (pH = 7.4): 4.4591775
• Log P: 4.784054
• Molar Refractivity: 109.4392 cm^3
• Polarizability: 41.76389 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.08
• LOG S: -5.32
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7