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

C4H2F3N5O4 — CID 177402936

IUPAC5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1nc(C(F)(F)F)n[nH]1)[N+](=O)[O-]
InChIInChI=1S/C4H2F3N5O4/c5-4(6,7)3-8-1(9-10-3)2(11(13)14)12(15)16/h2H,(H,8,9,10)
InChIKeySPJUREDDQPYHIW-UHFFFAOYSA-N
MW241.09 g/mol
LogP0.38
Rot. Bonds3

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

5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 177402936) has the molecular formula C4H2F3N5O4 and a molecular weight of 241.09 g/mol. Its IUPAC name is 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID177402936
Molecular FormulaC4H2F3N5O4
Molecular Weight241.09 g/mol
Exact Mass241.01
IUPAC Name5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESO=[N+]([O-])C(c1nc(C(F)(F)F)n[nH]1)[N+](=O)[O-]
InChIInChI=1S/C4H2F3N5O4/c5-4(6,7)3-8-1(9-10-3)2(11(13)14)12(15)16/h2H,(H,8,9,10)
InChIKeySPJUREDDQPYHIW-UHFFFAOYSA-N
XLogP0.38
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.09
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(dinitromethyl)-3-fluoro-1H-1,2,4-triazole
CID 174797658
3,5-Bis(dinitromethyl)-1,2,4-triazole
CID 134821300
5-(trifluoromethyl)-3-(trinitromethyl)-1H-1,2,4-triazole
CID 177418142
5-methyl-3-(nitrosomethyl)-1H-1,2,4-triazole
CID 88928638
3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole
CID 141398163
potassium;3-(dinitromethyl)-5-nitro-1H-1,2,4-triazole;hydride
CID 175238807
CID 175731220
CID 175731220
N-[3-(dinitromethyl)-1H-1,2,4-triazol-5-yl]nitramide
CID 177593600

Frequently Asked Questions

What is the IUPAC name of 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 177402936) is 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole is O=[N+]([O-])C(c1nc(C(F)(F)F)n[nH]1)[N+](=O)[O-].
What is the InChIKey of 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is SPJUREDDQPYHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2F3N5O4/c5-4(6,7)3-8-1(9-10-3)2(11(13)14)12(15)16/h2H,(H,8,9,10).
What are the key properties of 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 241.09 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dinitromethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 177402936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).