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

C21H20N8O5 — CID 135484318

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 135484318) has the molecular formula C21H20N8O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 135484318
• Molecular Formula: C21H20N8O5
• Molecular Weight: 464.44 g/mol
• Exact Mass: 464.16
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(O)c(OC)c3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C21H20N8O5/c1-3-33-14-6-4-5-13(10-14)18-17(24-28-29(18)20-19(22)26-34-27-20)21(31)25-23-11-12-7-8-15(30)16(9-12)32-2/h4-11,30H,3H2,1-2H3,(H2,22,26)(H,25,31)/b23-11+
• InChIKey: CUUVTDKKUZLIFO-FOKLQQMPSA-N
• XLogP: 1.78
• TPSA: 175.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.44
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide (CID 135484318) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide is CCOc1cccc(-c2c(C(=O)N/N=C/c3ccc(O)c(OC)c3)nnn2-c2nonc2N)c1.

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

The InChIKey is CUUVTDKKUZLIFO-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20N8O5/c1-3-33-14-6-4-5-13(10-14)18-17(24-28-29(18)20-19(22)26-34-27-20)21(31)25-23-11-12-7-8-15(30)16(9-12)32-2/h4-11,30H,3H2,1-2H3,(H2,22,26)(H,25,31)/b23-11+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 464.44 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 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-(3-ethoxyphenyl)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 135484318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).