1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase ID: 714684
• Molecular Formular: C12H21N3OS
• Molecular Mass: 255.37964
• Monoisotopic Mass: 255.14053331
• SMILES: n1c(n(nc1CCSC)CC)C1CCOCC1
• Canonical SMILES: CSCCc1nn(c(n1)C1CCOCC1)CC
• InChI: InChI=1S/C12H21N3OS/c1-3-15-12(10-4-7-16-8-5-10)13-11(14-15)6-9-17-2/h10H,3-9H2,1-2H3
• InChIKey: MJVFQCRTHRPRQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-ethyl-3-[2-(methylsulfanyl)ethyl]-5-(oxan-4-yl)-1,2,4-triazole
• Synonyms: 1-ethyl-3-[2-(methylthio)ethyl]-5-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0188136
• LogD (pH = 7.4): 2.0191553
• Log P: 2.0191596
• Molar Refractivity: 83.7811 cm^3
• Polarizability: 27.460947 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.2
• LOG S: -2.09
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 5