3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 387717
• Molecular Formular: C15H26N4OS2
• Molecular Mass: 342.52314
• Monoisotopic Mass: 342.15480347
• SMILES: n1(c(nn(c1=O)C)C1CN(C2CSCCSC2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C1CSCCSC1
• InChI: InChI=1S/C15H26N4OS2/c1-3-19-14(16-17(2)15(19)20)12-5-4-6-18(9-12)13-10-21-7-8-22-11-13/h12-13H,3-11H2,1-2H3
• InChIKey: CKZVLPNOUZLTKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 5-[1-(1,4-dithiepan-6-yl)piperidin-3-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5812027
• LogD (pH = 7.4): 1.1770582
• Log P: 1.8404444
• Molar Refractivity: 95.6393 cm^3
• Polarizability: 36.901028 Å^3
• Polar Surface Area: 39.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.21
• LOG S: -3.19
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 3