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

• ChemBase ID: 28267
• Molecular Formular: C19H28N4O4S2
• Molecular Mass: 440.58002
• Monoisotopic Mass: 440.1551974
• SMILES: n1(c(nnc1S)C1CN(S(=O)(=O)CC)CCC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCn1c(S)nnc1C1CCCN(C1)S(=O)(=O)CC
• InChI: InChI=1S/C19H28N4O4S2/c1-4-29(24,25)22-10-5-6-15(13-22)18-20-21-19(28)23(18)11-9-14-7-8-16(26-2)17(12-14)27-3/h7-8,12,15H,4-6,9-11,13H2,1-3H3,(H,21,28)
• InChIKey: HULJFYRPEPSARD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08569921
• PubChem SID: 160991574
• PubChem CID: 17126951

CALCULATED PROPERTIES

• Acid pKa: 7.5701156
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5861799
• LogD (pH = 7.4): 1.3763922
• Log P: 1.5897775
• Molar Refractivity: 116.6604 cm^3
• Polarizability: 45.015873 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false