1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide

C17H12N10O4 — CID 6869709

About 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide (PubChem CID 6869709) has the molecular formula C17H12N10O4 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
• PubChem CID: 6869709
• Molecular Formula: C17H12N10O4
• Molecular Weight: 420.35 g/mol
• Exact Mass: 420.10
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide
• SMILES: Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C17H12N10O4/c18-15-16(24-31-23-15)26-14(11-1-3-12(4-2-11)27(29)30)13(21-25-26)17(28)22-20-9-10-5-7-19-8-6-10/h1-9H,(H2,18,23)(H,22,28)/b20-9+
• InChIKey: SJNVOGZCABNIGZ-AWQFTUOYSA-N
• XLogP: 0.97
• TPSA: 193.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.35
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide (CID 6869709) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide is Nc1nonc1-n1nnc(C(=O)N/N=C/c2ccncc2)c1-c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is SJNVOGZCABNIGZ-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H12N10O4/c18-15-16(24-31-23-15)26-14(11-1-3-12(4-2-11)27(29)30)13(21-25-26)17(28)22-20-9-10-5-7-19-8-6-10/h1-9H,(H2,18,23)(H,22,28)/b20-9+.

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide has a molecular weight of 420.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[(E)-pyridin-4-ylmethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 6869709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).