bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate

C4H10N10O6 — CID 159705635

IUPACbis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate
SMILESN[n+]1cn[nH]c1.N[n+]1cn[nH]c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/2C2H4N4.2NO3/c2*3-6-1-4-5-2-6;2*2-1(3)4/h2*1-2H,3H2;;/q;;2*-1/p+2
InChIKeyMYECWKCADKIEHG-UHFFFAOYSA-P
MW294.19 g/mol
LogP-3.66
Rot. Bonds

About bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate

bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate (PubChem CID 159705635) has the molecular formula C4H10N10O6 and a molecular weight of 294.19 g/mol. Its IUPAC name is bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate.

Molecular Properties

Compound Namebis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate
PubChem CID159705635
Molecular FormulaC4H10N10O6
Molecular Weight294.19 g/mol
Exact Mass294.08
IUPAC Namebis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate
SMILESN[n+]1cn[nH]c1.N[n+]1cn[nH]c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-]
InChIInChI=1S/2C2H4N4.2NO3/c2*3-6-1-4-5-2-6;2*2-1(3)4/h2*1-2H,3H2;;/q;;2*-1/p+2
InChIKeyMYECWKCADKIEHG-UHFFFAOYSA-P
XLogP-3.66
TPSA249.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 5-3.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate?
The IUPAC name of bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate (CID 159705635) is bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate.
What is the SMILES notation for bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate?
The canonical SMILES for bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate is N[n+]1cn[nH]c1.N[n+]1cn[nH]c1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].
What is the InChIKey of bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate?
The InChIKey is MYECWKCADKIEHG-UHFFFAOYSA-P. The full InChI is InChI=1S/2C2H4N4.2NO3/c2*3-6-1-4-5-2-6;2*2-1(3)4/h2*1-2H,3H2;;/q;;2*-1/p+2.
What are the key properties of bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate?
bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate has a molecular weight of 294.19 g/mol, XLogP of -3.66, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-1,2,4-triazol-4-ium-4-amine) dinitrate is sourced from PubChem (CID 159705635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).