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

• ChemBase ID: 28268
• Molecular Formular: C14H24N4O3S2
• Molecular Mass: 360.49536
• Monoisotopic Mass: 360.12898265
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CC1OCCC1
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)c1nnc(n1CC1CCCO1)S
• InChI: InChI=1S/C14H24N4O3S2/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/h11-12H,2-10H2,1H3,(H,16,22)
• InChIKey: KBISCBOHEUHMAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569922
• PubChem SID: 160991575
• PubChem CID: 17126952

CALCULATED PROPERTIES

• Acid pKa: 7.688815
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.30782294
• LogD (pH = 7.4): 0.13866363
• Log P: 0.31057474
• Molar Refractivity: 92.6211 cm^3
• Polarizability: 35.981327 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false