3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole

C7H3N9O6 — CID 536882

About 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole

3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole (PubChem CID 536882) has the molecular formula C7H3N9O6 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole.

Molecular Properties

• Compound Name: 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole
• PubChem CID: 536882
• Molecular Formula: C7H3N9O6
• Molecular Weight: 309.16 g/mol
• Exact Mass: 309.02
• IUPAC Name: 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole
• SMILES: Cn1nc(-c2nonc2[N+](=O)[O-])nc1-c1nonc1[N+](=O)[O-]
• InChI: InChI=1S/C7H3N9O6/c1-14-5(3-7(16(19)20)13-22-11-3)8-4(9-14)2-6(15(17)18)12-21-10-2/h1H3
• InChIKey: OCTHYIJPRJMQHA-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 194.83 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	309.16
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole?

The IUPAC name of 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole (CID 536882) is 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole.

What is the SMILES notation for 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole?

The canonical SMILES for 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole is Cn1nc(-c2nonc2[N+](=O)[O-])nc1-c1nonc1[N+](=O)[O-].

What is the InChIKey of 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole?

The InChIKey is OCTHYIJPRJMQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N9O6/c1-14-5(3-7(16(19)20)13-22-11-3)8-4(9-14)2-6(15(17)18)12-21-10-2/h1H3.

What are the key properties of 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole?

3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole has a molecular weight of 309.16 g/mol, XLogP of -0.27, 4 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-methyl-5-(4-nitro-1,2,5-oxadiazol-3-yl)-1,2,4-triazol-3-yl]-4-nitro-1,2,5-oxadiazole is sourced from PubChem (CID 536882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).