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

• ChemBase ID: 565582
• Molecular Formular: C12H15N3OS
• Molecular Mass: 249.332
• Monoisotopic Mass: 249.09358312
• SMILES: n1(c(nc(n1)C)CSC)c1c(OC)cccc1
• Canonical SMILES: CSCc1nc(nn1c1ccccc1OC)C
• InChI: InChI=1S/C12H15N3OS/c1-9-13-12(8-17-3)15(14-9)10-6-4-5-7-11(10)16-2/h4-7H,8H2,1-3H3
• InChIKey: NPLGCWFFUVGTSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4003565
• LogD (pH = 7.4): 2.4003758
• Log P: 2.400376
• Molar Refractivity: 71.6023 cm^3
• Polarizability: 27.548271 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.39
• LOG S: -3.06
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 4