1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide

C21H20N8O4 — CID 6878278

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (PubChem CID 6878278) has the molecular formula C21H20N8O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
• PubChem CID: 6878278
• Molecular Formula: C21H20N8O4
• Molecular Weight: 448.44 g/mol
• Exact Mass: 448.16
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide
• SMILES: COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)c(OC)c1
• InChI: InChI=1S/C21H20N8O4/c1-12-4-6-13(7-5-12)18-17(24-28-29(18)20-19(22)26-33-27-20)21(30)25-23-11-14-8-9-15(31-2)10-16(14)32-3/h4-11H,1-3H3,(H2,22,26)(H,25,30)/b23-11+
• InChIKey: AQZFFFLNYOUGER-FOKLQQMPSA-N
• XLogP: 1.99
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.44
LogP ≤ 5	1.99
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-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide (CID 6878278) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is COc1ccc(/C=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccc(C)cc2)c(OC)c1.

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

The InChIKey is AQZFFFLNYOUGER-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20N8O4/c1-12-4-6-13(7-5-12)18-17(24-28-29(18)20-19(22)26-33-27-20)21(30)25-23-11-14-8-9-15(31-2)10-16(14)32-3/h4-11H,1-3H3,(H2,22,26)(H,25,30)/b23-11+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide has a molecular weight of 448.44 g/mol, XLogP of 1.99, 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)-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-5-(4-methylphenyl)triazole-4-carboxamide is sourced from PubChem (CID 6878278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).