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

C7H3N13O2 — CID 539927

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

3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole (PubChem CID 539927) has the molecular formula C7H3N13O2 and a molecular weight of 301.19 g/mol. Its IUPAC name is 3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole.

Molecular Properties

• Compound Name: 3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole
• PubChem CID: 539927
• Molecular Formula: C7H3N13O2
• Molecular Weight: 301.19 g/mol
• Exact Mass: 301.05
• IUPAC Name: 3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole
• SMILES: Cn1nc(-c2nonc2N=[N+]=[N-])nc1-c1nonc1N=[N+]=[N-]
• InChI: InChI=1S/C7H3N13O2/c1-20-7(3-6(12-19-9)17-22-15-3)10-4(13-20)2-5(11-18-8)16-21-14-2/h1H3
• InChIKey: YCOGYWLDDDOVOF-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 206.07 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	301.19
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole (CID 539927) is 3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole.

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

The canonical SMILES for 3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole is Cn1nc(-c2nonc2N=[N+]=[N-])nc1-c1nonc1N=[N+]=[N-].

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

The InChIKey is YCOGYWLDDDOVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N13O2/c1-20-7(3-6(12-19-9)17-22-15-3)10-4(13-20)2-5(11-18-8)16-21-14-2/h1H3.

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

3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole has a molecular weight of 301.19 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-azido-4-[5-(4-azido-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]-1,2,5-oxadiazole is sourced from PubChem (CID 539927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).