1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide

C20H19N9O3 — CID 3751521

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide (PubChem CID 3751521) has the molecular formula C20H19N9O3 and a molecular weight of 433.43 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
• PubChem CID: 3751521
• Molecular Formula: C20H19N9O3
• Molecular Weight: 433.43 g/mol
• Exact Mass: 433.16
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide
• SMILES: CCOc1ccc(-c2c(C(=O)NN=C(C)c3cccnc3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C20H19N9O3/c1-3-31-15-8-6-13(7-9-15)17-16(24-28-29(17)19-18(21)26-32-27-19)20(30)25-23-12(2)14-5-4-10-22-11-14/h4-11H,3H2,1-2H3,(H2,21,26)(H,25,30)
• InChIKey: MTEMYFUCWGOWNC-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 159.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide (CID 3751521) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide.

What is the SMILES notation for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide is CCOc1ccc(-c2c(C(=O)NN=C(C)c3cccnc3)nnn2-c2nonc2N)cc1.

What is the InChIKey of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?

The InChIKey is MTEMYFUCWGOWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N9O3/c1-3-31-15-8-6-13(7-9-15)17-16(24-28-29(17)19-18(21)26-32-27-19)20(30)25-23-12(2)14-5-4-10-22-11-14/h4-11H,3H2,1-2H3,(H2,21,26)(H,25,30).

What are the key properties of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide?

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)-N-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide has a molecular weight of 433.43 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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-(1-pyridin-3-ylethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 3751521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).