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

C19H14N10O6 — CID 5201648

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide (PubChem CID 5201648) has the molecular formula C19H14N10O6 and a molecular weight of 478.39 g/mol. Its IUPAC name is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide
• PubChem CID: 5201648
• Molecular Formula: C19H14N10O6
• Molecular Weight: 478.39 g/mol
• Exact Mass: 478.11
• IUPAC Name: 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide
• SMILES: CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H14N10O6/c1-10(11-2-6-13(7-3-11)28(31)32)21-23-19(30)15-16(12-4-8-14(9-5-12)29(33)34)27(26-22-15)18-17(20)24-35-25-18/h2-9H,1H3,(H2,20,24)(H,23,30)
• InChIKey: IOLHZMYMCHNHQD-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 223.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.39
LogP ≤ 5	1.87
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)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide?

The IUPAC name of 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide (CID 5201648) is 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide.

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

The canonical SMILES for 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide is CC(=NNC(=O)c1nnn(-c2nonc2N)c1-c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.

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

The InChIKey is IOLHZMYMCHNHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N10O6/c1-10(11-2-6-13(7-3-11)28(31)32)21-23-19(30)15-16(12-4-8-14(9-5-12)29(33)34)27(26-22-15)18-17(20)24-35-25-18/h2-9H,1H3,(H2,20,24)(H,23,30).

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

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide has a molecular weight of 478.39 g/mol, XLogP of 1.87, 7 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)-5-(4-nitrophenyl)-N-[1-(4-nitrophenyl)ethylideneamino]triazole-4-carboxamide is sourced from PubChem (CID 5201648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).