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

C20H17N9O6 — CID 6159039

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (PubChem CID 6159039) has the molecular formula C20H17N9O6 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• PubChem CID: 6159039
• Molecular Formula: C20H17N9O6
• Molecular Weight: 479.41 g/mol
• Exact Mass: 479.13
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide
• SMILES: COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)c1OC
• InChI: InChI=1S/C20H17N9O6/c1-33-14-5-3-4-12(17(14)34-2)10-22-24-20(30)15-16(11-6-8-13(9-7-11)29(31)32)28(27-23-15)19-18(21)25-35-26-19/h3-10H,1-2H3,(H2,21,25)(H,24,30)/b22-10-
• InChIKey: PARSWVJACCFZAW-YVNNLAQVSA-N
• XLogP: 1.59
• TPSA: 198.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.41
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide (CID 6159039) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is COc1cccc(/C=N\NC(=O)c2nnn(-c3nonc3N)c2-c2ccc([N+](=O)[O-])cc2)c1OC.

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

The InChIKey is PARSWVJACCFZAW-YVNNLAQVSA-N. The full InChI is InChI=1S/C20H17N9O6/c1-33-14-5-3-4-12(17(14)34-2)10-22-24-20(30)15-16(11-6-8-13(9-7-11)29(31)32)28(27-23-15)19-18(21)25-35-26-19/h3-10H,1-2H3,(H2,21,25)(H,24,30)/b22-10-.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide has a molecular weight of 479.41 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 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)-(2,3-dimethoxyphenyl)methylideneamino]-5-(4-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 6159039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).