2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

C21H31BrN4O2S — CID 5097086

About 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide

2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (PubChem CID 5097086) has the molecular formula C21H31BrN4O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
• PubChem CID: 5097086
• Molecular Formula: C21H31BrN4O2S
• Molecular Weight: 483.48 g/mol
• Exact Mass: 482.14
• IUPAC Name: 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
• SMILES: CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NCC
• InChI: InChI=1S/C21H31BrN4O2S/c1-3-5-6-7-8-9-14-26-19(15-28-18-12-10-17(22)11-13-18)24-25-21(26)29-16-20(27)23-4-2/h10-13H,3-9,14-16H2,1-2H3,(H,23,27)
• InChIKey: ZTYIVQGIXPSXKM-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?

The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide (CID 5097086) is 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide.

What is the SMILES notation for 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?

The canonical SMILES for 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NCC.

What is the InChIKey of 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?

The InChIKey is ZTYIVQGIXPSXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrN4O2S/c1-3-5-6-7-8-9-14-26-19(15-28-18-12-10-17(22)11-13-18)24-25-21(26)29-16-20(27)23-4-2/h10-13H,3-9,14-16H2,1-2H3,(H,23,27).

What are the key properties of 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide?

2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide has a molecular weight of 483.48 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide is sourced from PubChem (CID 5097086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).