3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole

C5H4N8O4 — CID 12924234

IUPAC3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C5H4N8O4/c14-12(15)4-6-1-10(8-4)3-11-2-7-5(9-11)13(16)17/h1-2H,3H2
InChIKeyXUQIOHLYKLLJGH-UHFFFAOYSA-N
MW240.14 g/mol
LogP-0.81
Rot. Bonds4

About 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole

3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole (PubChem CID 12924234) has the molecular formula C5H4N8O4 and a molecular weight of 240.14 g/mol. Its IUPAC name is 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole.

Molecular Properties

Compound Name3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
PubChem CID12924234
Molecular FormulaC5H4N8O4
Molecular Weight240.14 g/mol
Exact Mass240.04
IUPAC Name3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole
SMILESO=[N+]([O-])c1ncn(Cn2cnc([N+](=O)[O-])n2)n1
InChIInChI=1S/C5H4N8O4/c14-12(15)4-6-1-10(8-4)3-11-2-7-5(9-11)13(16)17/h1-2H,3H2
InChIKeyXUQIOHLYKLLJGH-UHFFFAOYSA-N
XLogP-0.81
TPSA147.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.14
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
The IUPAC name of 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole (CID 12924234) is 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole.
What is the SMILES notation for 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
The canonical SMILES for 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole is O=[N+]([O-])c1ncn(Cn2cnc([N+](=O)[O-])n2)n1.
What is the InChIKey of 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
The InChIKey is XUQIOHLYKLLJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N8O4/c14-12(15)4-6-1-10(8-4)3-11-2-7-5(9-11)13(16)17/h1-2H,3H2.
What are the key properties of 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole?
3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole has a molecular weight of 240.14 g/mol, XLogP of -0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-[(3-nitro-1,2,4-triazol-1-yl)methyl]-1,2,4-triazole is sourced from PubChem (CID 12924234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).