[(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine

• ChemBase ID: 765326
• Molecular Formular: C22H25ClN4OS
• Molecular Mass: 428.9781
• Monoisotopic Mass: 428.14376012
• SMILES: n1(c(nnc1SCCOc1ccccc1)CN(C/C(=C/c1ccccc1)/Cl)C)C
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN(Cc1nnc(n1C)SCCOc1ccccc1)C
• InChI: InChI=1S/C22H25ClN4OS/c1-26(16-19(23)15-18-9-5-3-6-10-18)17-21-24-25-22(27(21)2)29-14-13-28-20-11-7-4-8-12-20/h3-12,15H,13-14,16-17H2,1-2H3/b19-15-
• InChIKey: LQELOWRWHBRHQP-CYVLTUHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)amine
• IUPAC Traditional name: [(2Z)-2-chloro-3-phenylprop-2-en-1-yl](methyl)({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)amine
• Synonyms: (2Z)-2-chloro-N-methyl-N-({4-methyl-5-[(2-phenoxyethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-phenyl-2-propen-1-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.84
• LOG S: -5.33
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 10
• H Acceptors: 5
• H Donor: 0

JChem

• Molar Refractivity: 124.6304 cm^3
• Polarizability: 47.03501 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.314292
• LogD (pH = 7.4): 4.399347
• Log P: 4.4005466