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

C3HN7O8 — CID 136703054

IUPAC5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3HN7O8/c11-7(12)2-4-1(5-6-2)3(8(13)14,9(15)16)10(17)18/h(H,4,5,6)
InChIKeyXGCQOVQLRWJHQX-UHFFFAOYSA-N
MW263.08 g/mol
LogP-1.35
Rot. Bonds5

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

5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole (PubChem CID 136703054) has the molecular formula C3HN7O8 and a molecular weight of 263.08 g/mol. Its IUPAC name is 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole
PubChem CID136703054
Molecular FormulaC3HN7O8
Molecular Weight263.08 g/mol
Exact Mass262.99
IUPAC Name5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1
InChIInChI=1S/C3HN7O8/c11-7(12)2-4-1(5-6-2)3(8(13)14,9(15)16)10(17)18/h(H,4,5,6)
InChIKeyXGCQOVQLRWJHQX-UHFFFAOYSA-N
XLogP-1.35
TPSA214.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.08
LogP ≤ 5-1.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}

Analyze 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole (CID 136703054) is 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole is O=[N+]([O-])c1nc(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])n[nH]1.
What is the InChIKey of 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole?
The InChIKey is XGCQOVQLRWJHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN7O8/c11-7(12)2-4-1(5-6-2)3(8(13)14,9(15)16)10(17)18/h(H,4,5,6).
What are the key properties of 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole?
5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole has a molecular weight of 263.08 g/mol, XLogP of -1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-(trinitromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 136703054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).