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

• ChemBase ID: 28272
• Molecular Formular: C16H21ClN4O2S2
• Molecular Mass: 400.94654
• Monoisotopic Mass: 400.07944561
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1Cc1ccc(cc1)Cl)S
• InChI: InChI=1S/C16H21ClN4O2S2/c1-2-25(22,23)20-9-3-4-13(11-20)15-18-19-16(24)21(15)10-12-5-7-14(17)8-6-12/h5-8,13H,2-4,9-11H2,1H3,(H,19,24)
• InChIKey: SNNAVZVSIYFHRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569926
• PubChem SID: 160991579
• PubChem CID: 17126956

CALCULATED PROPERTIES

• Acid pKa: 7.4435515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2157187
• LogD (pH = 7.4): 1.9551822
• Log P: 2.2205036
• Molar Refractivity: 103.7838 cm^3
• Polarizability: 40.0804 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