azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid

C3H4N6O6 — CID 173347666

IUPACazane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid
SMILESN.O=C(O)C1([N+](=O)[O-])N=NC([N+](=O)[O-])=N1
InChIInChI=1S/C3HN5O6.H3N/c9-1(10)3(8(13)14)4-2(5-6-3)7(11)12;/h(H,9,10);1H3
InChIKeyFZWSVJWTKOIZTC-UHFFFAOYSA-N
MW220.10 g/mol
LogP-0.74
Rot. Bonds2

About azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid

azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid (PubChem CID 173347666) has the molecular formula C3H4N6O6 and a molecular weight of 220.10 g/mol. Its IUPAC name is azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Nameazane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid
PubChem CID173347666
Molecular FormulaC3H4N6O6
Molecular Weight220.10 g/mol
Exact Mass220.02
IUPAC Nameazane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid
SMILESN.O=C(O)C1([N+](=O)[O-])N=NC([N+](=O)[O-])=N1
InChIInChI=1S/C3HN5O6.H3N/c9-1(10)3(8(13)14)4-2(5-6-3)7(11)12;/h(H,9,10);1H3
InChIKeyFZWSVJWTKOIZTC-UHFFFAOYSA-N
XLogP-0.74
TPSA195.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid (CID 173347666) is azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid is N.O=C(O)C1([N+](=O)[O-])N=NC([N+](=O)[O-])=N1.
What is the InChIKey of azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid?
The InChIKey is FZWSVJWTKOIZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN5O6.H3N/c9-1(10)3(8(13)14)4-2(5-6-3)7(11)12;/h(H,9,10);1H3.
What are the key properties of azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid?
azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid has a molecular weight of 220.10 g/mol, XLogP of -0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3,5-dinitro-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 173347666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).