3-nitro-1-(nitromethyl)-1,2,4-triazole

C3H3N5O4 — CID 550373

IUPAC3-nitro-1-(nitromethyl)-1,2,4-triazole
SMILESO=[N+]([O-])Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C3H3N5O4/c9-7(10)2-6-1-4-3(5-6)8(11)12/h1H,2H2
InChIKeyCFOHRKOGLRGZBE-UHFFFAOYSA-N
MW173.09 g/mol
LogP-0.58
Rot. Bonds3

About 3-nitro-1-(nitromethyl)-1,2,4-triazole

3-nitro-1-(nitromethyl)-1,2,4-triazole (PubChem CID 550373) has the molecular formula C3H3N5O4 and a molecular weight of 173.09 g/mol. Its IUPAC name is 3-nitro-1-(nitromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-nitro-1-(nitromethyl)-1,2,4-triazole
PubChem CID550373
Molecular FormulaC3H3N5O4
Molecular Weight173.09 g/mol
Exact Mass173.02
IUPAC Name3-nitro-1-(nitromethyl)-1,2,4-triazole
SMILESO=[N+]([O-])Cn1cnc([N+](=O)[O-])n1
InChIInChI=1S/C3H3N5O4/c9-7(10)2-6-1-4-3(5-6)8(11)12/h1H,2H2
InChIKeyCFOHRKOGLRGZBE-UHFFFAOYSA-N
XLogP-0.58
TPSA116.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.09
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(nitromethyl)-1,2,4-triazole?
The IUPAC name of 3-nitro-1-(nitromethyl)-1,2,4-triazole (CID 550373) is 3-nitro-1-(nitromethyl)-1,2,4-triazole.
What is the SMILES notation for 3-nitro-1-(nitromethyl)-1,2,4-triazole?
The canonical SMILES for 3-nitro-1-(nitromethyl)-1,2,4-triazole is O=[N+]([O-])Cn1cnc([N+](=O)[O-])n1.
What is the InChIKey of 3-nitro-1-(nitromethyl)-1,2,4-triazole?
The InChIKey is CFOHRKOGLRGZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N5O4/c9-7(10)2-6-1-4-3(5-6)8(11)12/h1H,2H2.
What are the key properties of 3-nitro-1-(nitromethyl)-1,2,4-triazole?
3-nitro-1-(nitromethyl)-1,2,4-triazole has a molecular weight of 173.09 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-1-(nitromethyl)-1,2,4-triazole is sourced from PubChem (CID 550373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).