4-[(5-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

• ChemBase ID: 492146
• Molecular Formular: C17H23ClN4OS
• Molecular Mass: 366.90872
• Monoisotopic Mass: 366.12811006
• SMILES: n1(c(nnc1SCCOc1ccc(Cl)cc1)CC1CCNCC1)C
• Canonical SMILES: Clc1ccc(cc1)OCCSc1nnc(n1C)CC1CCNCC1
• InChI: InChI=1S/C17H23ClN4OS/c1-22-16(12-13-6-8-19-9-7-13)20-21-17(22)24-11-10-23-15-4-2-14(18)3-5-15/h2-5,13,19H,6-12H2,1H3
• InChIKey: UTHBDKGGGUTCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(5-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(5-{[2-(4-chlorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]piperidine
• Synonyms: 4-[(5-{[2-(4-chlorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39777103
• LogD (pH = 7.4): 0.05955548
• Log P: 2.8341203
• Molar Refractivity: 101.3655 cm^3
• Polarizability: 38.685295 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 2.72
• LOG S: -3.19