5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[3-(methylsulfanyl)propyl]-4H-1,2,4-triazole-3-thiol

• ChemBase ID: 28273
• Molecular Formular: C13H24N4O2S3
• Molecular Mass: 364.55026
• Monoisotopic Mass: 364.10613903
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CCCSC
• Canonical SMILES: CSCCCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C13H24N4O2S3/c1-3-22(18,19)16-7-4-6-11(10-16)12-14-15-13(20)17(12)8-5-9-21-2/h11H,3-10H2,1-2H3,(H,15,20)
• InChIKey: NOGDESCMJKJVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[3-(methylsulfanyl)propyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[3-(methylsulfanyl)propyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-[1-(Ethylsulfonyl)piperidin-3-yl]-4-[3-(methylthio)propyl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08569927
• PubChem SID: 160991580
• PubChem CID: 17126957

CALCULATED PROPERTIES

• Acid pKa: 7.763728
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89789414
• LogD (pH = 7.4): 0.7510281
• Log P: 0.90022206
• Molar Refractivity: 96.2037 cm^3
• Polarizability: 37.20025 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false