azanium;5-nitro-1,2,4-triazol-3-one;nitrate

C2H4N6O6 — CID 162022381

IUPACazanium;5-nitro-1,2,4-triazol-3-one;nitrate
SMILESO=C1N=NC([N+](=O)[O-])=N1.O=[N+]([O-])[O-].[NH4+]
InChIInChI=1S/C2N4O3.NO3.H3N/c7-2-3-1(4-5-2)6(8)9;2-1(3)4;/h;;1H3/q;-1;/p+1
InChIKeyYUXJTKUUYSFSTN-UHFFFAOYSA-O
MW208.09 g/mol
LogP0.34
Rot. Bonds

About azanium;5-nitro-1,2,4-triazol-3-one;nitrate

azanium;5-nitro-1,2,4-triazol-3-one;nitrate (PubChem CID 162022381) has the molecular formula C2H4N6O6 and a molecular weight of 208.09 g/mol. Its IUPAC name is azanium;5-nitro-1,2,4-triazol-3-one;nitrate.

Molecular Properties

Compound Nameazanium;5-nitro-1,2,4-triazol-3-one;nitrate
PubChem CID162022381
Molecular FormulaC2H4N6O6
Molecular Weight208.09 g/mol
Exact Mass208.02
IUPAC Nameazanium;5-nitro-1,2,4-triazol-3-one;nitrate
SMILESO=C1N=NC([N+](=O)[O-])=N1.O=[N+]([O-])[O-].[NH4+]
InChIInChI=1S/C2N4O3.NO3.H3N/c7-2-3-1(4-5-2)6(8)9;2-1(3)4;/h;;1H3/q;-1;/p+1
InChIKeyYUXJTKUUYSFSTN-UHFFFAOYSA-O
XLogP0.34
TPSA199.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.09
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-Nitro-1,2,4-triazol-5-one
CID 10176149
Hydrazine;5-nitro-1,2,4-triazol-3-one
CID 15765484
Guanidine;5-nitro-1,2,4-triazol-3-one
CID 67856108
2-Aminoguanidine;5-nitro-1,2,4-triazol-3-one
CID 67856111
Azane;5-nitro-1,2,4-triazol-3-one
CID 68257631
Potassium 5-nitro-1,2,4-triazol-3-one
CID 68257726
CID 68257728
CID 68257728
Sodium;5-nitro-1,2,4-triazol-3-one;nitrate
CID 157071277
5-Nitro-1,2,4-triazol-3-one;ZINC
CID 157961581
Strontium;5-nitro-1,2,4-triazol-3-one;dinitrate
CID 158594939
Potassium;5-nitro-1,2,4-triazol-3-one;perchlorate
CID 161354921
Potassium;hydride;5-nitro-1,2,4-triazol-3-one
CID 173468136

Frequently Asked Questions

What is the IUPAC name of azanium;5-nitro-1,2,4-triazol-3-one;nitrate?
The IUPAC name of azanium;5-nitro-1,2,4-triazol-3-one;nitrate (CID 162022381) is azanium;5-nitro-1,2,4-triazol-3-one;nitrate.
What is the SMILES notation for azanium;5-nitro-1,2,4-triazol-3-one;nitrate?
The canonical SMILES for azanium;5-nitro-1,2,4-triazol-3-one;nitrate is O=C1N=NC([N+](=O)[O-])=N1.O=[N+]([O-])[O-].[NH4+].
What is the InChIKey of azanium;5-nitro-1,2,4-triazol-3-one;nitrate?
The InChIKey is YUXJTKUUYSFSTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C2N4O3.NO3.H3N/c7-2-3-1(4-5-2)6(8)9;2-1(3)4;/h;;1H3/q;-1;/p+1.
What are the key properties of azanium;5-nitro-1,2,4-triazol-3-one;nitrate?
azanium;5-nitro-1,2,4-triazol-3-one;nitrate has a molecular weight of 208.09 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;5-nitro-1,2,4-triazol-3-one;nitrate is sourced from PubChem (CID 162022381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).