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

C21H20N8O6 — CID 136846371

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (PubChem CID 136846371) has the molecular formula C21H20N8O6 and a molecular weight of 480.44 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
• PubChem CID: 136846371
• Molecular Formula: C21H20N8O6
• Molecular Weight: 480.44 g/mol
• Exact Mass: 480.15
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide
• SMILES: COc1cccc(-c2c(C(=O)N/N=C\c3cc(OC)c(O)c(OC)c3)nnn2-c2nonc2N)c1
• InChI: InChI=1S/C21H20N8O6/c1-32-13-6-4-5-12(9-13)17-16(24-28-29(17)20-19(22)26-35-27-20)21(31)25-23-10-11-7-14(33-2)18(30)15(8-11)34-3/h4-10,30H,1-3H3,(H2,22,26)(H,25,31)/b23-10-
• InChIKey: JRQHLNUWIIYREO-RMORIDSASA-N
• XLogP: 1.39
• TPSA: 185.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.44
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide (CID 136846371) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is COc1cccc(-c2c(C(=O)N/N=C\c3cc(OC)c(O)c(OC)c3)nnn2-c2nonc2N)c1.

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

The InChIKey is JRQHLNUWIIYREO-RMORIDSASA-N. The full InChI is InChI=1S/C21H20N8O6/c1-32-13-6-4-5-12(9-13)17-16(24-28-29(17)20-19(22)26-35-27-20)21(31)25-23-10-11-7-14(33-2)18(30)15(8-11)34-3/h4-10,30H,1-3H3,(H2,22,26)(H,25,31)/b23-10-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide has a molecular weight of 480.44 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-5-(3-methoxyphenyl)triazole-4-carboxamide is sourced from PubChem (CID 136846371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).