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

• ChemBase ID: 28269
• Molecular Formular: C16H22N4O2S2
• Molecular Mass: 366.50148
• Monoisotopic Mass: 366.11841796
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)Cc1ccccc1
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1Cc1ccccc1)S
• InChI: InChI=1S/C16H22N4O2S2/c1-2-24(21,22)19-10-6-9-14(12-19)15-17-18-16(23)20(15)11-13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,23)
• InChIKey: HHZWFZCMXYNTLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569923
• PubChem SID: 160991576
• PubChem CID: 17126953

CALCULATED PROPERTIES

• Acid pKa: 7.7438874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6140293
• LogD (pH = 7.4): 1.4614997
• Log P: 1.6164589
• Molar Refractivity: 98.979 cm^3
• Polarizability: 38.178604 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