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

C22H23N9O3 — CID 6382496

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide (PubChem CID 6382496) has the molecular formula C22H23N9O3 and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
• PubChem CID: 6382496
• Molecular Formula: C22H23N9O3
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.19
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide
• SMILES: CCOc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1
• InChI: InChI=1S/C22H23N9O3/c1-3-33-17-11-9-15(10-12-17)13-24-26-22(32)19-18(14-30(2)16-7-5-4-6-8-16)31(29-25-19)21-20(23)27-34-28-21/h4-13H,3,14H2,1-2H3,(H2,23,27)(H,26,32)/b24-13-
• InChIKey: PBSLCBYSNHJHCP-CFRMEGHHSA-N
• XLogP: 2.03
• TPSA: 149.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	2.03
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)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide (CID 6382496) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide is CCOc1ccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2CN(C)c2ccccc2)cc1.

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

The InChIKey is PBSLCBYSNHJHCP-CFRMEGHHSA-N. The full InChI is InChI=1S/C22H23N9O3/c1-3-33-17-11-9-15(10-12-17)13-24-26-22(32)19-18(14-30(2)16-7-5-4-6-8-16)31(29-25-19)21-20(23)27-34-28-21/h4-13H,3,14H2,1-2H3,(H2,23,27)(H,26,32)/b24-13-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide has a molecular weight of 461.49 g/mol, XLogP of 2.03, 9 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)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-5-[(N-methylanilino)methyl]triazole-4-carboxamide is sourced from PubChem (CID 6382496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).