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

• ChemBase ID: 28266
• Molecular Formular: C13H24N4O2S2
• Molecular Mass: 332.48526
• Monoisotopic Mass: 332.13406803
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CC(C)C
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1CC(C)C)S
• InChI: InChI=1S/C13H24N4O2S2/c1-4-21(18,19)16-7-5-6-11(9-16)12-14-15-13(20)17(12)8-10(2)3/h10-11H,4-9H2,1-3H3,(H,15,20)
• InChIKey: UGYJWNDEEOHINJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569920
• PubChem SID: 160991573
• PubChem CID: 17126950

CALCULATED PROPERTIES

• Acid pKa: 7.769194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1339895
• LogD (pH = 7.4): 0.98865205
• Log P: 1.1362889
• Molar Refractivity: 88.1106 cm^3
• Polarizability: 34.135082 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false