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

C4H2N8O4 — CID 135399032

IUPAC5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N8O4/c13-11(14)3-5-1(7-9-3)2-6-4(10-8-2)12(15)16/h(H,5,7,9)(H,6,8,10)
InChIKeyAHXZYSSGVZAEPX-UHFFFAOYSA-N
MW226.11 g/mol
LogP-0.59
Rot. Bonds3

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

5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole (PubChem CID 135399032) has the molecular formula C4H2N8O4 and a molecular weight of 226.11 g/mol. Its IUPAC name is 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole
PubChem CID135399032
Molecular FormulaC4H2N8O4
Molecular Weight226.11 g/mol
Exact Mass226.02
IUPAC Name5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(-c2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C4H2N8O4/c13-11(14)3-5-1(7-9-3)2-6-4(10-8-2)12(15)16/h(H,5,7,9)(H,6,8,10)
InChIKeyAHXZYSSGVZAEPX-UHFFFAOYSA-N
XLogP-0.59
TPSA169.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.11
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole?
The IUPAC name of 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole (CID 135399032) is 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole?
The canonical SMILES for 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole is O=[N+]([O-])c1nc(-c2n[nH]c([N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole?
The InChIKey is AHXZYSSGVZAEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2N8O4/c13-11(14)3-5-1(7-9-3)2-6-4(10-8-2)12(15)16/h(H,5,7,9)(H,6,8,10).
What are the key properties of 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole?
5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole has a molecular weight of 226.11 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(5-nitro-1H-1,2,4-triazol-3-yl)-1H-1,2,4-triazole is sourced from PubChem (CID 135399032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).