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

• ChemBase ID: 28265
• Molecular Formular: C12H20N4O2S2
• Molecular Mass: 316.4428
• Monoisotopic Mass: 316.1027679
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CC=C
• Canonical SMILES: C=CCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C12H20N4O2S2/c1-3-7-16-11(13-14-12(16)19)10-6-5-8-15(9-10)20(17,18)4-2/h3,10H,1,4-9H2,2H3,(H,14,19)
• InChIKey: LBATVVNRMCOOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-(prop-2-en-1-yl)-1,2,4-triazole-3-thiol
• Synonyms: 4-Allyl-5-[1-(ethylsulfonyl)piperidin-3-yl]-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08569919
• PubChem SID: 160991572
• PubChem CID: 17126949

CALCULATED PROPERTIES

• Acid pKa: 7.6869655
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.62047374
• LogD (pH = 7.4): 0.4507304
• Log P: 0.6232355
• Molar Refractivity: 83.5291 cm^3
• Polarizability: 32.132465 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