1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide

C20H17N9O5 — CID 4859094

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 4859094) has the molecular formula C20H17N9O5 and a molecular weight of 463.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 4859094
• Molecular Formula: C20H17N9O5
• Molecular Weight: 463.41 g/mol
• Exact Mass: 463.14
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide
• SMILES: CCOc1ccc(-c2c(C(=O)NN=Cc3ccccc3[N+](=O)[O-])nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C20H17N9O5/c1-2-33-14-9-7-12(8-10-14)17-16(23-27-28(17)19-18(21)25-34-26-19)20(30)24-22-11-13-5-3-4-6-15(13)29(31)32/h3-11H,2H2,1H3,(H2,21,25)(H,24,30)
• InChIKey: YWLLDUXSPMDNSF-UHFFFAOYSA-N
• XLogP: 1.97
• TPSA: 189.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.41
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide (CID 4859094) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)NN=Cc3ccccc3[N+](=O)[O-])nnn2-c2nonc2N)cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide?

The InChIKey is YWLLDUXSPMDNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N9O5/c1-2-33-14-9-7-12(8-10-14)17-16(23-27-28(17)19-18(21)25-34-26-19)20(30)24-22-11-13-5-3-4-6-15(13)29(31)32/h3-11H,2H2,1H3,(H2,21,25)(H,24,30).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-[(2-nitrophenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 4859094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).