3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

C3H2N6O2 — CID 39388425

IUPAC3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
SMILESO=[N+]([O-])c1nnc2nc[nH]n12
InChIInChI=1S/C3H2N6O2/c10-9(11)3-7-6-2-4-1-5-8(2)3/h1H,(H,4,5,6)
InChIKeyGDUZEJQWKVUZCX-UHFFFAOYSA-N
MW154.09 g/mol
LogP-0.64
Rot. Bonds1

About 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole

3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (PubChem CID 39388425) has the molecular formula C3H2N6O2 and a molecular weight of 154.09 g/mol. Its IUPAC name is 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole.

Molecular Properties

Compound Name3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
PubChem CID39388425
Molecular FormulaC3H2N6O2
Molecular Weight154.09 g/mol
Exact Mass154.02
IUPAC Name3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole
SMILESO=[N+]([O-])c1nnc2nc[nH]n12
InChIInChI=1S/C3H2N6O2/c10-9(11)3-7-6-2-4-1-5-8(2)3/h1H,(H,4,5,6)
InChIKeyGDUZEJQWKVUZCX-UHFFFAOYSA-N
XLogP-0.64
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.09
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The IUPAC name of 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (CID 39388425) is 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole.
What is the SMILES notation for 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The canonical SMILES for 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole is O=[N+]([O-])c1nnc2nc[nH]n12.
What is the InChIKey of 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
The InChIKey is GDUZEJQWKVUZCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N6O2/c10-9(11)3-7-6-2-4-1-5-8(2)3/h1H,(H,4,5,6).
What are the key properties of 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole?
3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole has a molecular weight of 154.09 g/mol, XLogP of -0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-5H-[1,2,4]triazolo[4,3-b][1,2,4]triazole is sourced from PubChem (CID 39388425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).