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

• ChemBase ID: 28257
• Molecular Formular: C10H18N4O2S2
• Molecular Mass: 290.40552
• Monoisotopic Mass: 290.08711784
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)C
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1C)S
• InChI: InChI=1S/C10H18N4O2S2/c1-3-18(15,16)14-6-4-5-8(7-14)9-11-12-10(17)13(9)2/h8H,3-7H2,1-2H3,(H,12,17)
• InChIKey: IVFRVIUMRUVYCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569901
• PubChem SID: 160991564
• PubChem CID: 17126935

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.11132106
• LogD (pH = 7.4): -0.3074233
• Log P: -0.10801428
• Molar Refractivity: 74.3664 cm^3
• Polarizability: 28.644403 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.6079717

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false