hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole

C4H8N10O8 — CID 139122239

IUPAChydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2[O-])n([O-])n1.[NH3+]O.[NH3+]O
InChIInChI=1S/C4N8O6.2H4NO/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;2*1-2/h;2*2H,1H3/q-2;2*+1
InChIKeyNBLZKUPKHGHSPQ-UHFFFAOYSA-N
MW324.17 g/mol
LogP-3.72
Rot. Bonds3

About hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole

hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole (PubChem CID 139122239) has the molecular formula C4H8N10O8 and a molecular weight of 324.17 g/mol. Its IUPAC name is hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole.

Molecular Properties

Compound Namehydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole
PubChem CID139122239
Molecular FormulaC4H8N10O8
Molecular Weight324.17 g/mol
Exact Mass324.05
IUPAC Namehydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2[O-])n([O-])n1.[NH3+]O.[NH3+]O
InChIInChI=1S/C4N8O6.2H4NO/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;2*1-2/h;2*2H,1H3/q-2;2*+1
InChIKeyNBLZKUPKHGHSPQ-UHFFFAOYSA-N
XLogP-3.72
TPSA289.56 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.17
LogP ≤ 5-3.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole?
The IUPAC name of hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole (CID 139122239) is hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole.
What is the SMILES notation for hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole?
The canonical SMILES for hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole is O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2[O-])n([O-])n1.[NH3+]O.[NH3+]O.
What is the InChIKey of hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole?
The InChIKey is NBLZKUPKHGHSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4N8O6.2H4NO/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;2*1-2/h;2*2H,1H3/q-2;2*+1.
What are the key properties of hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole?
hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole has a molecular weight of 324.17 g/mol, XLogP of -3.72, 3 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxyazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole is sourced from PubChem (CID 139122239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).