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

C21H21N9O3 — CID 3723059

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide (PubChem CID 3723059) has the molecular formula C21H21N9O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
• PubChem CID: 3723059
• Molecular Formula: C21H21N9O3
• Molecular Weight: 447.46 g/mol
• Exact Mass: 447.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide
• SMILES: CCCOc1ccc(-c2c(C(=O)NN=C(C)c3ccncc3)nnn2-c2nonc2N)cc1
• InChI: InChI=1S/C21H21N9O3/c1-3-12-32-16-6-4-15(5-7-16)18-17(25-29-30(18)20-19(22)27-33-28-20)21(31)26-24-13(2)14-8-10-23-11-9-14/h4-11H,3,12H2,1-2H3,(H2,22,27)(H,26,31)
• InChIKey: WGCNAAIBDBJSAU-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 159.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.46
LogP ≤ 5	2.24
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-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide (CID 3723059) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide is CCCOc1ccc(-c2c(C(=O)NN=C(C)c3ccncc3)nnn2-c2nonc2N)cc1.

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

The InChIKey is WGCNAAIBDBJSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N9O3/c1-3-12-32-16-6-4-15(5-7-16)18-17(25-29-30(18)20-19(22)27-33-28-20)21(31)26-24-13(2)14-8-10-23-11-9-14/h4-11H,3,12H2,1-2H3,(H2,22,27)(H,26,31).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide has a molecular weight of 447.46 g/mol, XLogP of 2.24, 8 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-propoxyphenyl)-N-(1-pyridin-4-ylethylideneamino)triazole-4-carboxamide is sourced from PubChem (CID 3723059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).