1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide

C22H22N8O4 — CID 6064850

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide (PubChem CID 6064850) has the molecular formula C22H22N8O4 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide
• PubChem CID: 6064850
• Molecular Formula: C22H22N8O4
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.18
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide
• SMILES: COc1cccc(-c2c(C(=O)N/N=C\c3ccc(OC(C)C)cc3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C22H22N8O4/c1-13(2)33-16-9-7-14(8-10-16)12-24-26-22(31)18-19(15-5-4-6-17(11-15)32-3)30(29-25-18)21-20(23)27-34-28-21/h4-13H,1-3H3,(H2,23,27)(H,26,31)/b24-12-
• InChIKey: PGGBOZKDOWESCH-MSXFZWOLSA-N
• XLogP: 2.46
• TPSA: 155.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	2.46
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-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide (CID 6064850) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide is COc1cccc(-c2c(C(=O)N/N=C\c3ccc(OC(C)C)cc3)nnn2-c2nonc2N)c1.

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

The InChIKey is PGGBOZKDOWESCH-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H22N8O4/c1-13(2)33-16-9-7-14(8-10-16)12-24-26-22(31)18-19(15-5-4-6-17(11-15)32-3)30(29-25-18)21-20(23)27-34-28-21/h4-13H,1-3H3,(H2,23,27)(H,26,31)/b24-12-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 2.46, 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-(3-methoxyphenyl)-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6064850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).