7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline

C21H15N7O4 — CID 57406576

About 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline

7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline (PubChem CID 57406576) has the molecular formula C21H15N7O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline.

Molecular Properties

• Compound Name: 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline
• PubChem CID: 57406576
• Molecular Formula: C21H15N7O4
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.12
• IUPAC Name: 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline
• SMILES: COc1ccc2c(OCc3nnc4ncc(-c5ccc([N+](=O)[O-])cc5)nn34)ccnc2c1
• InChI: InChI=1S/C21H15N7O4/c1-31-15-6-7-16-17(10-15)22-9-8-19(16)32-12-20-24-25-21-23-11-18(26-27(20)21)13-2-4-14(5-3-13)28(29)30/h2-11H,12H2,1H3
• InChIKey: CHKCXFQBHMELIO-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 130.46 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?

The IUPAC name of 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline (CID 57406576) is 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline.

What is the SMILES notation for 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?

The canonical SMILES for 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline is COc1ccc2c(OCc3nnc4ncc(-c5ccc([N+](=O)[O-])cc5)nn34)ccnc2c1.

What is the InChIKey of 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?

The InChIKey is CHKCXFQBHMELIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N7O4/c1-31-15-6-7-16-17(10-15)22-9-8-19(16)32-12-20-24-25-21-23-11-18(26-27(20)21)13-2-4-14(5-3-13)28(29)30/h2-11H,12H2,1H3.

What are the key properties of 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline?

7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline has a molecular weight of 429.40 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methoxy-4-[[6-(4-nitrophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]methoxy]quinoline is sourced from PubChem (CID 57406576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).