ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

C24H33ClN4O3S — CID 55318266

About ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (PubChem CID 55318266) has the molecular formula C24H33ClN4O3S and a molecular weight of 493.07 g/mol. Its IUPAC name is ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
• PubChem CID: 55318266
• Molecular Formula: C24H33ClN4O3S
• Molecular Weight: 493.07 g/mol
• Exact Mass: 492.20
• IUPAC Name: ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
• SMILES: CCCCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nnc1-c1ccc(Cl)cc1
• InChI: InChI=1S/C24H33ClN4O3S/c1-3-5-6-7-14-29-22(18-8-10-20(25)11-9-18)26-27-24(29)33-17-21(30)28-15-12-19(13-16-28)23(31)32-4-2/h8-11,19H,3-7,12-17H2,1-2H3
• InChIKey: MUZSWLSMCFAWPL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.07
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate (CID 55318266) is ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is CCCCCCn1c(SCC(=O)N2CCC(C(=O)OCC)CC2)nnc1-c1ccc(Cl)cc1.

What is the InChIKey of ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?

The InChIKey is MUZSWLSMCFAWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O3S/c1-3-5-6-7-14-29-22(18-8-10-20(25)11-9-18)26-27-24(29)33-17-21(30)28-15-12-19(13-16-28)23(31)32-4-2/h8-11,19H,3-7,12-17H2,1-2H3.

What are the key properties of ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate?

ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate has a molecular weight of 493.07 g/mol, XLogP of 5.07, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[2-[[5-(4-chlorophenyl)-4-hexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55318266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).