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

C20H29BrN4O2S — CID 4212141

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

2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (PubChem CID 4212141) has the molecular formula C20H29BrN4O2S and a molecular weight of 469.45 g/mol. Its IUPAC name is 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• PubChem CID: 4212141
• Molecular Formula: C20H29BrN4O2S
• Molecular Weight: 469.45 g/mol
• Exact Mass: 468.12
• IUPAC Name: 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide
• SMILES: CCCCCCCCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)NC
• InChI: InChI=1S/C20H29BrN4O2S/c1-3-4-5-6-7-8-13-25-18(14-27-17-11-9-16(21)10-12-17)23-24-20(25)28-15-19(26)22-2/h9-12H,3-8,13-15H2,1-2H3,(H,22,26)
• InChIKey: LGMOWDWGXWWKAV-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.45
LogP ≤ 5	4.82
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-methylacetamide?

The IUPAC name of 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide (CID 4212141) is 2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide.

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

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

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

The InChIKey is LGMOWDWGXWWKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O2S/c1-3-4-5-6-7-8-13-25-18(14-27-17-11-9-16(21)10-12-17)23-24-20(25)28-15-19(26)22-2/h9-12H,3-8,13-15H2,1-2H3,(H,22,26).

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

2-[[5-[(4-bromophenoxy)methyl]-4-octyl-1,2,4-triazol-3-yl]sulfanyl]-N-methylacetamide has a molecular weight of 469.45 g/mol, XLogP of 4.82, 13 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-methylacetamide is sourced from PubChem (CID 4212141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).