2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

C22H21N7O4 — CID 46064035

About 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone

2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone (PubChem CID 46064035) has the molecular formula C22H21N7O4 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
• PubChem CID: 46064035
• Molecular Formula: C22H21N7O4
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.17
• IUPAC Name: 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone
• SMILES: COCC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1
• InChI: InChI=1S/C22H21N7O4/c1-33-14-19(30)26-10-12-27(13-11-26)22-23-17-8-4-2-6-15(17)20-24-25-21(28(20)22)16-7-3-5-9-18(16)29(31)32/h2-9H,10-14H2,1H3
• InChIKey: UEBSNYMLYTVYMJ-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 119.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?

The IUPAC name of 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone (CID 46064035) is 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is COCC(=O)N1CCN(c2nc3ccccc3c3nnc(-c4ccccc4[N+](=O)[O-])n23)CC1.

What is the InChIKey of 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?

The InChIKey is UEBSNYMLYTVYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O4/c1-33-14-19(30)26-10-12-27(13-11-26)22-23-17-8-4-2-6-15(17)20-24-25-21(28(20)22)16-7-3-5-9-18(16)29(31)32/h2-9H,10-14H2,1H3.

What are the key properties of 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone?

2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone has a molecular weight of 447.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-1-[4-[3-(2-nitrophenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46064035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).