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

C3H2N6O6 — CID 141398163

IUPAC3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(C([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3H2N6O6/c10-7(11)2(8(12)13)1-4-3(6-5-1)9(14)15/h2H,(H,4,5,6)
InChIKeyYRWHUVMNEUUWGR-UHFFFAOYSA-N
MW218.09 g/mol
LogP-0.74
Rot. Bonds4

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

3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole (PubChem CID 141398163) has the molecular formula C3H2N6O6 and a molecular weight of 218.09 g/mol. Its IUPAC name is 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
PubChem CID141398163
Molecular FormulaC3H2N6O6
Molecular Weight218.09 g/mol
Exact Mass218.00
IUPAC Name3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(C([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3H2N6O6/c10-7(11)2(8(12)13)1-4-3(6-5-1)9(14)15/h2H,(H,4,5,6)
InChIKeyYRWHUVMNEUUWGR-UHFFFAOYSA-N
XLogP-0.74
TPSA170.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 5-0.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole?
The IUPAC name of 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole (CID 141398163) is 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole.
What is the SMILES notation for 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole?
The canonical SMILES for 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole is O=[N+]([O-])c1nc(C([N+](=O)[O-])[N+](=O)[O-])n[nH]1.
What is the InChIKey of 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole?
The InChIKey is YRWHUVMNEUUWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N6O6/c10-7(11)2(8(12)13)1-4-3(6-5-1)9(14)15/h2H,(H,4,5,6).
What are the key properties of 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole?
3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole has a molecular weight of 218.09 g/mol, XLogP of -0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole is sourced from PubChem (CID 141398163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).