1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole

C4H2N8O6 — CID 102429331

IUPAC1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2O)n(O)n1
InChIInChI=1S/C4H2N8O6/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14/h13-14H
InChIKeyPYRPPLLDGRNCTN-UHFFFAOYSA-N
MW258.11 g/mol
LogP-1.17
Rot. Bonds3

About 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole

1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole (PubChem CID 102429331) has the molecular formula C4H2N8O6 and a molecular weight of 258.11 g/mol. Its IUPAC name is 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole.

Molecular Properties

Compound Name1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
PubChem CID102429331
Molecular FormulaC4H2N8O6
Molecular Weight258.11 g/mol
Exact Mass258.01
IUPAC Name1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2O)n(O)n1
InChIInChI=1S/C4H2N8O6/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14/h13-14H
InChIKeyPYRPPLLDGRNCTN-UHFFFAOYSA-N
XLogP-1.17
TPSA188.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.11
LogP ≤ 5-1.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
The IUPAC name of 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole (CID 102429331) is 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole.
What is the SMILES notation for 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
The canonical SMILES for 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole is O=[N+]([O-])c1nc(-c2nc([N+](=O)[O-])nn2O)n(O)n1.
What is the InChIKey of 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
The InChIKey is PYRPPLLDGRNCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N8O6/c13-9-1(5-3(7-9)11(15)16)2-6-4(12(17)18)8-10(2)14/h13-14H.
What are the key properties of 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole?
1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole has a molecular weight of 258.11 g/mol, XLogP of -1.17, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-5-(2-hydroxy-5-nitro-1,2,4-triazol-3-yl)-3-nitro-1,2,4-triazole is sourced from PubChem (CID 102429331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).