1-cyclohexyl-3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 764604
• Molecular Formular: C13H23N3OS
• Molecular Mass: 269.40622
• Monoisotopic Mass: 269.15618337
• SMILES: n1(c(nc(n1)CCOC)CSC)C1CCCCC1
• Canonical SMILES: CSCc1nc(nn1C1CCCCC1)CCOC
• InChI: InChI=1S/C13H23N3OS/c1-17-9-8-12-14-13(10-18-2)16(15-12)11-6-4-3-5-7-11/h11H,3-10H2,1-2H3
• InChIKey: RJFRYJVCQKUYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-cyclohexyl-3-(2-methoxyethyl)-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• Synonyms: 1-cyclohexyl-3-(2-methoxyethyl)-5-[(methylthio)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6025639
• LogD (pH = 7.4): 2.6025958
• Log P: 2.6025963
• Molar Refractivity: 87.8478 cm^3
• Polarizability: 29.378115 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.36
• LOG S: -3.18
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 6