N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide

C8H4N16O6 — CID 177412641

About N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide

N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide (PubChem CID 177412641) has the molecular formula C8H4N16O6 and a molecular weight of 420.23 g/mol. Its IUPAC name is N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide.

Molecular Properties

• Compound Name: N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide
• PubChem CID: 177412641
• Molecular Formula: C8H4N16O6
• Molecular Weight: 420.23 g/mol
• Exact Mass: 420.05
• IUPAC Name: N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide
• SMILES: O=[N+]([O-])Nc1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(N[N+](=O)[O-])n2)n[nH]1
• InChI: InChI=1S/C8H4N16O6/c25-23(26)17-7-9-3(11-15-7)1-5(21-29-19-1)13-14-6-2(20-30-22-6)4-10-8(16-12-4)18-24(27)28/h(H2,9,11,15,17)(H2,10,12,16,18)/b14-13+
• InChIKey: WQMMBULMTHSZAF-BUHFOSPRSA-N
• XLogP: -0.35
• TPSA: 296.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.23
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide?

The IUPAC name of N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide (CID 177412641) is N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide.

What is the SMILES notation for N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide?

The canonical SMILES for N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide is O=[N+]([O-])Nc1nc(-c2nonc2/N=N/c2nonc2-c2n[nH]c(N[N+](=O)[O-])n2)n[nH]1.

What is the InChIKey of N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide?

The InChIKey is WQMMBULMTHSZAF-BUHFOSPRSA-N. The full InChI is InChI=1S/C8H4N16O6/c25-23(26)17-7-9-3(11-15-7)1-5(21-29-19-1)13-14-6-2(20-30-22-6)4-10-8(16-12-4)18-24(27)28/h(H2,9,11,15,17)(H2,10,12,16,18)/b14-13+.

What are the key properties of N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide?

N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide has a molecular weight of 420.23 g/mol, XLogP of -0.35, 8 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[4-(5-nitramido-1H-1,2,4-triazol-3-yl)-1,2,5-oxadiazol-3-yl]diazenyl]-1,2,5-oxadiazol-3-yl]-1H-1,2,4-triazol-5-yl]nitramide is sourced from PubChem (CID 177412641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).