1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

C23H27N3O2S2 — CID 2534555

About 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone

1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (PubChem CID 2534555) has the molecular formula C23H27N3O2S2 and a molecular weight of 441.62 g/mol. Its IUPAC name is 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
• PubChem CID: 2534555
• Molecular Formula: C23H27N3O2S2
• Molecular Weight: 441.62 g/mol
• Exact Mass: 441.15
• IUPAC Name: 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone
• SMILES: CC(=O)c1ccccc1OCCSc1nnc(Cc2cccs2)n1C1CCCCC1
• InChI: InChI=1S/C23H27N3O2S2/c1-17(27)20-11-5-6-12-21(20)28-13-15-30-23-25-24-22(16-19-10-7-14-29-19)26(23)18-8-3-2-4-9-18/h5-7,10-12,14,18H,2-4,8-9,13,15-16H2,1H3
• InChIKey: QXZXCFOEPUFNLF-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.62
LogP ≤ 5	5.81
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 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone (CID 2534555) is 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1nnc(Cc2cccs2)n1C1CCCCC1.

What is the InChIKey of 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

The InChIKey is QXZXCFOEPUFNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S2/c1-17(27)20-11-5-6-12-21(20)28-13-15-30-23-25-24-22(16-19-10-7-14-29-19)26(23)18-8-3-2-4-9-18/h5-7,10-12,14,18H,2-4,8-9,13,15-16H2,1H3.

What are the key properties of 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone?

1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone has a molecular weight of 441.62 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 2534555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).