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

• ChemBase ID: 28259
• Molecular Formular: C14H20N4O3S2
• Molecular Mass: 356.4636
• Monoisotopic Mass: 356.09768252
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)Cc1occc1
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1Cc1ccco1)S
• InChI: InChI=1S/C14H20N4O3S2/c1-2-23(19,20)17-7-3-5-11(9-17)13-15-16-14(22)18(13)10-12-6-4-8-21-12/h4,6,8,11H,2-3,5,7,9-10H2,1H3,(H,16,22)
• InChIKey: QVOQGBYXJYXVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569903
• PubChem SID: 160991566
• PubChem CID: 17126937

CALCULATED PROPERTIES

• Acid pKa: 7.4038515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6714724
• LogD (pH = 7.4): 0.3934365
• Log P: 0.6767055
• Molar Refractivity: 91.3699 cm^3
• Polarizability: 35.114784 Å^3
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false