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

C6H6N8O4 — CID 135470609

IUPAC5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(CCc2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C6H6N8O4/c15-13(16)5-7-3(9-11-5)1-2-4-8-6(12-10-4)14(17)18/h1-2H2,(H,7,9,11)(H,8,10,12)
InChIKeyJDMGPQZRRYCYJU-UHFFFAOYSA-N
MW254.17 g/mol
LogP-0.48
Rot. Bonds5

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

5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole (PubChem CID 135470609) has the molecular formula C6H6N8O4 and a molecular weight of 254.17 g/mol. Its IUPAC name is 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
PubChem CID135470609
Molecular FormulaC6H6N8O4
Molecular Weight254.17 g/mol
Exact Mass254.05
IUPAC Name5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(CCc2n[nH]c([N+](=O)[O-])n2)n[nH]1
InChIInChI=1S/C6H6N8O4/c15-13(16)5-7-3(9-11-5)1-2-4-8-6(12-10-4)14(17)18/h1-2H2,(H,7,9,11)(H,8,10,12)
InChIKeyJDMGPQZRRYCYJU-UHFFFAOYSA-N
XLogP-0.48
TPSA169.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 5-0.48
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-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole?
The IUPAC name of 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole (CID 135470609) is 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole is O=[N+]([O-])c1nc(CCc2n[nH]c([N+](=O)[O-])n2)n[nH]1.
What is the InChIKey of 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole?
The InChIKey is JDMGPQZRRYCYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N8O4/c15-13(16)5-7-3(9-11-5)1-2-4-8-6(12-10-4)14(17)18/h1-2H2,(H,7,9,11)(H,8,10,12).
What are the key properties of 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole?
5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole has a molecular weight of 254.17 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-[2-(5-nitro-1H-1,2,4-triazol-3-yl)ethyl]-1H-1,2,4-triazole is sourced from PubChem (CID 135470609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).