1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione

C18H28N4O5 — CID 138630631

About 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione

1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione (PubChem CID 138630631) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione.

Molecular Properties

• Compound Name: 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione
• PubChem CID: 138630631
• Molecular Formula: C18H28N4O5
• Molecular Weight: 380.45 g/mol
• Exact Mass: 380.21
• IUPAC Name: 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione
• SMILES: CC(C)CCOCCOCCOCCn1cc(CN2C(=O)C=CC2=O)nn1
• InChI: InChI=1S/C18H28N4O5/c1-15(2)5-7-25-9-11-27-12-10-26-8-6-21-13-16(19-20-21)14-22-17(23)3-4-18(22)24/h3-4,13,15H,5-12,14H2,1-2H3
• InChIKey: ZQMGNFABRCNFTA-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 95.78 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.45
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione?

The IUPAC name of 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione (CID 138630631) is 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione.

What is the SMILES notation for 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione?

The canonical SMILES for 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione is CC(C)CCOCCOCCOCCn1cc(CN2C(=O)C=CC2=O)nn1.

What is the InChIKey of 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione?

The InChIKey is ZQMGNFABRCNFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-15(2)5-7-25-9-11-27-12-10-26-8-6-21-13-16(19-20-21)14-22-17(23)3-4-18(22)24/h3-4,13,15H,5-12,14H2,1-2H3.

What are the key properties of 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione?

1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione has a molecular weight of 380.45 g/mol, XLogP of 0.80, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pyrrole-2,5-dione is sourced from PubChem (CID 138630631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).