1,4-dinitrotriazole

C2HN5O4 — CID 20532053

IUPAC1,4-dinitrotriazole
SMILESO=[N+]([O-])c1cn([N+](=O)[O-])nn1
InChIInChI=1S/C2HN5O4/c8-6(9)2-1-5(4-3-2)7(10)11/h1H
InChIKeyXWZRTQZMTZVRLJ-UHFFFAOYSA-N
MW159.06 g/mol
LogP-0.77
Rot. Bonds2

About 1,4-dinitrotriazole

1,4-dinitrotriazole (PubChem CID 20532053) has the molecular formula C2HN5O4 and a molecular weight of 159.06 g/mol. Its IUPAC name is 1,4-dinitrotriazole.

Molecular Properties

Compound Name1,4-dinitrotriazole
PubChem CID20532053
Molecular FormulaC2HN5O4
Molecular Weight159.06 g/mol
Exact Mass159.00
IUPAC Name1,4-dinitrotriazole
SMILESO=[N+]([O-])c1cn([N+](=O)[O-])nn1
InChIInChI=1S/C2HN5O4/c8-6(9)2-1-5(4-3-2)7(10)11/h1H
InChIKeyXWZRTQZMTZVRLJ-UHFFFAOYSA-N
XLogP-0.77
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.06
LogP ≤ 5-0.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,4-dinitrotriazole 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 1,4-dinitrotriazole?
The IUPAC name of 1,4-dinitrotriazole (CID 20532053) is 1,4-dinitrotriazole.
What is the SMILES notation for 1,4-dinitrotriazole?
The canonical SMILES for 1,4-dinitrotriazole is O=[N+]([O-])c1cn([N+](=O)[O-])nn1.
What is the InChIKey of 1,4-dinitrotriazole?
The InChIKey is XWZRTQZMTZVRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C2HN5O4/c8-6(9)2-1-5(4-3-2)7(10)11/h1H.
What are the key properties of 1,4-dinitrotriazole?
1,4-dinitrotriazole has a molecular weight of 159.06 g/mol, XLogP of -0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitrotriazole is sourced from PubChem (CID 20532053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).