5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole

C2H3FN4O2 — CID 69386516

IUPAC5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole
SMILESO=[N+]([O-])N1C=NNC1F
InChIInChI=1S/C2H3FN4O2/c3-2-5-4-1-6(2)7(8)9/h1-2,5H
InChIKeyGFVDRQVRIKBFPR-UHFFFAOYSA-N
MW134.07 g/mol
LogP-0.72
Rot. Bonds1

About 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole

5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole (PubChem CID 69386516) has the molecular formula C2H3FN4O2 and a molecular weight of 134.07 g/mol. Its IUPAC name is 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole.

Molecular Properties

Compound Name5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole
PubChem CID69386516
Molecular FormulaC2H3FN4O2
Molecular Weight134.07 g/mol
Exact Mass134.02
IUPAC Name5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole
SMILESO=[N+]([O-])N1C=NNC1F
InChIInChI=1S/C2H3FN4O2/c3-2-5-4-1-6(2)7(8)9/h1-2,5H
InChIKeyGFVDRQVRIKBFPR-UHFFFAOYSA-N
XLogP-0.72
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.07
LogP ≤ 5-0.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole?
The IUPAC name of 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole (CID 69386516) is 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole.
What is the SMILES notation for 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole?
The canonical SMILES for 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole is O=[N+]([O-])N1C=NNC1F.
What is the InChIKey of 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole?
The InChIKey is GFVDRQVRIKBFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3FN4O2/c3-2-5-4-1-6(2)7(8)9/h1-2,5H.
What are the key properties of 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole?
5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole has a molecular weight of 134.07 g/mol, XLogP of -0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-nitro-1,5-dihydro-1,2,4-triazole is sourced from PubChem (CID 69386516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).