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

• ChemBase ID: 28261
• Molecular Formular: C17H24N4O2S2
• Molecular Mass: 380.52806
• Monoisotopic Mass: 380.13406803
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)Cc1ccc(cc1)C
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1Cc1ccc(cc1)C)S
• InChI: InChI=1S/C17H24N4O2S2/c1-3-25(22,23)20-10-4-5-15(12-20)16-18-19-17(24)21(16)11-14-8-6-13(2)7-9-14/h6-9,15H,3-5,10-12H2,1-2H3,(H,19,24)
• InChIKey: REGKRSWCOFFKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569905
• PubChem SID: 160991568
• PubChem CID: 17126939

CALCULATED PROPERTIES

• Acid pKa: 7.7966423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1277218
• LogD (pH = 7.4): 1.9898618
• Log P: 2.1298802
• Molar Refractivity: 104.0202 cm^3
• Polarizability: 39.939186 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