1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

C26H32N4O2S — CID 46588183

About 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone

1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (PubChem CID 46588183) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
• PubChem CID: 46588183
• Molecular Formula: C26H32N4O2S
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.22
• IUPAC Name: 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone
• SMILES: CCOc1ccc(CCC2CCN(C(=O)Cn3c(-c4cccc(C)c4)n[nH]c3=S)CC2)cc1
• InChI: InChI=1S/C26H32N4O2S/c1-3-32-23-11-9-20(10-12-23)7-8-21-13-15-29(16-14-21)24(31)18-30-25(27-28-26(30)33)22-6-4-5-19(2)17-22/h4-6,9-12,17,21H,3,7-8,13-16,18H2,1-2H3,(H,28,33)
• InChIKey: QUNYAICRAYMHHE-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 63.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

The IUPAC name of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone (CID 46588183) is 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone.

What is the SMILES notation for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

The canonical SMILES for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is CCOc1ccc(CCC2CCN(C(=O)Cn3c(-c4cccc(C)c4)n[nH]c3=S)CC2)cc1.

What is the InChIKey of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

The InChIKey is QUNYAICRAYMHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-3-32-23-11-9-20(10-12-23)7-8-21-13-15-29(16-14-21)24(31)18-30-25(27-28-26(30)33)22-6-4-5-19(2)17-22/h4-6,9-12,17,21H,3,7-8,13-16,18H2,1-2H3,(H,28,33).

What are the key properties of 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone?

1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone has a molecular weight of 464.64 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(4-ethoxyphenyl)ethyl]piperidin-1-yl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]ethanone is sourced from PubChem (CID 46588183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).