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

• ChemBase ID: 843259
• Molecular Formular: C12H21N3S
• Molecular Mass: 239.38024
• Monoisotopic Mass: 239.14561869
• SMILES: n1(c(nc(n1)C)CSC)CC1CCCCC1
• Canonical SMILES: CSCc1nc(nn1CC1CCCCC1)C
• InChI: InChI=1S/C12H21N3S/c1-10-13-12(9-16-2)15(14-10)8-11-6-4-3-5-7-11/h11H,3-9H2,1-2H3
• InChIKey: DLJNGJBCTVLOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.959011
• LogD (pH = 7.4): 2.9590607
• Log P: 2.9590611
• Molar Refractivity: 81.4258 cm^3
• Polarizability: 26.839417 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.88
• LOG S: -3.41
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4