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

C4H12N10O8 — CID 139122241

IUPACdiazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate
SMILESO.O.O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2[O-])n([O-])n1.[NH4+].[NH4+]
InChIInChI=1S/C4N8O6.2H3N.2H2O/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;;;;/h;2*1H3;2*1H2/q-2;;;;/p+2
InChIKeyKRAJHQRTUSWQGC-UHFFFAOYSA-P
MW328.20 g/mol
LogP-1.85
Rot. Bonds3

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

diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate (PubChem CID 139122241) has the molecular formula C4H12N10O8 and a molecular weight of 328.20 g/mol. Its IUPAC name is diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate.

Molecular Properties

Compound Namediazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate
PubChem CID139122241
Molecular FormulaC4H12N10O8
Molecular Weight328.20 g/mol
Exact Mass328.08
IUPAC Namediazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate
SMILESO.O.O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2[O-])n([O-])n1.[NH4+].[NH4+]
InChIInChI=1S/C4N8O6.2H3N.2H2O/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;;;;/h;2*1H3;2*1H2/q-2;;;;/p+2
InChIKeyKRAJHQRTUSWQGC-UHFFFAOYSA-P
XLogP-1.85
TPSA329.82 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.20
LogP ≤ 5-1.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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 diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate?
The IUPAC name of diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate (CID 139122241) is diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate.
What is the SMILES notation for diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate?
The canonical SMILES for diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate is O.O.O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2[O-])n([O-])n1.[NH4+].[NH4+].
What is the InChIKey of diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate?
The InChIKey is KRAJHQRTUSWQGC-UHFFFAOYSA-P. The full InChI is InChI=1S/C4N8O6.2H3N.2H2O/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14;;;;/h;2*1H3;2*1H2/q-2;;;;/p+2.
What are the key properties of diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate?
diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate has a molecular weight of 328.20 g/mol, XLogP of -1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diazanium;3-nitro-5-(5-nitro-2-oxido-1,2,4-triazol-3-yl)-1-oxido-1,2,4-triazole;dihydrate is sourced from PubChem (CID 139122241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).