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

• ChemBase ID: 28263
• Molecular Formular: C18H26N4O3S2
• Molecular Mass: 410.55404
• Monoisotopic Mass: 410.14463271
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C18H26N4O3S2/c1-3-27(23,24)21-11-4-5-15(13-21)17-19-20-18(26)22(17)12-10-14-6-8-16(25-2)9-7-14/h6-9,15H,3-5,10-13H2,1-2H3,(H,20,26)
• InChIKey: BFKGOOJJIMZADY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[2-(4-methoxyphenyl)ethyl]-4H-1,2,4-triazole-3-thiol
• IUPAC Traditional name: 5-[1-(ethanesulfonyl)piperidin-3-yl]-4-[2-(4-methoxyphenyl)ethyl]-1,2,4-triazole-3-thiol
• Synonyms: 5-(1-(Ethylsulfonyl)piperidin-3-yl)-4-(4-methoxy-phenethyl)-4H-1,2,4-triazole-3-thiol

Database IDs

• MDL Number: MFCD08569917
• PubChem SID: 160991570
• PubChem CID: 17126947

CALCULATED PROPERTIES

• Acid pKa: 7.6295776
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7443024
• LogD (pH = 7.4): 1.5556995
• Log P: 1.7474488
• Molar Refractivity: 110.1972 cm^3
• Polarizability: 42.47472 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false