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

C4HF3N6O6 — CID 177418142

IUPAC5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1n[nH]c(C(F)(F)F)n1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4HF3N6O6/c5-3(6,7)1-8-2(10-9-1)4(11(14)15,12(16)17)13(18)19/h(H,8,9,10)
InChIKeyDBPKLQXTOAPUNY-UHFFFAOYSA-N
MW286.08 g/mol
LogP-0.24
Rot. Bonds4

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

5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole (PubChem CID 177418142) has the molecular formula C4HF3N6O6 and a molecular weight of 286.08 g/mol. Its IUPAC name is 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
PubChem CID177418142
Molecular FormulaC4HF3N6O6
Molecular Weight286.08 g/mol
Exact Mass285.99
IUPAC Name5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1n[nH]c(C(F)(F)F)n1)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C4HF3N6O6/c5-3(6,7)1-8-2(10-9-1)4(11(14)15,12(16)17)13(18)19/h(H,8,9,10)
InChIKeyDBPKLQXTOAPUNY-UHFFFAOYSA-N
XLogP-0.24
TPSA170.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.08
LogP ≤ 5-0.24
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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Related Compounds

5-Nitro-3-trinitromethyl-1h-[1,2,4]triazole
CID 136703054
5-Trinitromethyl-3-nitraminotriazole
CID 139177769
5-Nitro-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 136851281
5-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole
CID 174797658
3,5-Bis(dinitromethyl)-1,2,4-triazole
CID 134821300
5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 177402936
5-(trinitromethyl)-3-[5-(trinitromethyl)-1H-1,2,4-triazol-3-yl]-1H-1,2,4-triazole
CID 139178291
nitro-[3-(trinitromethyl)-1H-1,2,4-triazol-5-yl]azanide
CID 177468841
(NE)-N-[5-(5-nitro-1H-1,2,4-triazol-3-yl)-1,2-dihydro-1,2,4-triazol-3-ylidene]nitramide
CID 177564858

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole (CID 177418142) is 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole is O=[N+]([O-])C(c1n[nH]c(C(F)(F)F)n1)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole?
The InChIKey is DBPKLQXTOAPUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF3N6O6/c5-3(6,7)1-8-2(10-9-1)4(11(14)15,12(16)17)13(18)19/h(H,8,9,10).
What are the key properties of 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole?
5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole has a molecular weight of 286.08 g/mol, XLogP of -0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 177418142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).