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

C2N5NaO6 — CID 157071277

IUPACsodium;5-nitro-1,2,4-triazol-3-one;nitrate
SMILESO=C1N=NC([N+](=O)[O-])=N1.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C2N4O3.NO3.Na/c7-2-3-1(4-5-2)6(8)9;2-1(3)4;/q;-1;+1
InChIKeyACLQBCPOWXJYEI-UHFFFAOYSA-N
MW213.04 g/mol
LogP-3.03
Rot. Bonds

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

sodium;5-nitro-1,2,4-triazol-3-one;nitrate (PubChem CID 157071277) has the molecular formula C2N5NaO6 and a molecular weight of 213.04 g/mol. Its IUPAC name is sodium;5-nitro-1,2,4-triazol-3-one;nitrate.

Molecular Properties

Compound Namesodium;5-nitro-1,2,4-triazol-3-one;nitrate
PubChem CID157071277
Molecular FormulaC2N5NaO6
Molecular Weight213.04 g/mol
Exact Mass212.97
IUPAC Namesodium;5-nitro-1,2,4-triazol-3-one;nitrate
SMILESO=C1N=NC([N+](=O)[O-])=N1.O=[N+]([O-])[O-].[Na+]
InChIInChI=1S/C2N4O3.NO3.Na/c7-2-3-1(4-5-2)6(8)9;2-1(3)4;/q;-1;+1
InChIKeyACLQBCPOWXJYEI-UHFFFAOYSA-N
XLogP-3.03
TPSA163.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.04
LogP ≤ 5-3.03
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of sodium;5-nitro-1,2,4-triazol-3-one;nitrate?
The IUPAC name of sodium;5-nitro-1,2,4-triazol-3-one;nitrate (CID 157071277) is sodium;5-nitro-1,2,4-triazol-3-one;nitrate.
What is the SMILES notation for sodium;5-nitro-1,2,4-triazol-3-one;nitrate?
The canonical SMILES for sodium;5-nitro-1,2,4-triazol-3-one;nitrate is O=C1N=NC([N+](=O)[O-])=N1.O=[N+]([O-])[O-].[Na+].
What is the InChIKey of sodium;5-nitro-1,2,4-triazol-3-one;nitrate?
The InChIKey is ACLQBCPOWXJYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2N4O3.NO3.Na/c7-2-3-1(4-5-2)6(8)9;2-1(3)4;/q;-1;+1.
What are the key properties of sodium;5-nitro-1,2,4-triazol-3-one;nitrate?
sodium;5-nitro-1,2,4-triazol-3-one;nitrate has a molecular weight of 213.04 g/mol, XLogP of -3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-nitro-1,2,4-triazol-3-one;nitrate is sourced from PubChem (CID 157071277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).