ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole

C5H3F4N3O — CID 91571618

IUPACethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESC=C=O.Fc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C3HF4N3.C2H2O/c4-2-8-1(9-10-2)3(5,6)7;1-2-3/h(H,8,9,10);1H2
InChIKeyLVVUOKVEYYXQER-UHFFFAOYSA-N
MW197.09 g/mol
LogP0.97
Rot. Bonds

About ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole

ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 91571618) has the molecular formula C5H3F4N3O and a molecular weight of 197.09 g/mol. Its IUPAC name is ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Nameethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID91571618
Molecular FormulaC5H3F4N3O
Molecular Weight197.09 g/mol
Exact Mass197.02
IUPAC Nameethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESC=C=O.Fc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C3HF4N3.C2H2O/c4-2-8-1(9-10-2)3(5,6)7;1-2-3/h(H,8,9,10);1H2
InChIKeyLVVUOKVEYYXQER-UHFFFAOYSA-N
XLogP0.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.09
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3-(1-fluoroethenyl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 20684992
[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl] hypofluorite
CID 20685010
3-(1-fluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 20760655
3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 89334007
ethene;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 90743890
3-(2,2-difluoroethenyl)-5-fluoro-1H-1,2,4-triazole;ethenone
CID 90768620

Frequently Asked Questions

What is the IUPAC name of ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 91571618) is ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole is C=C=O.Fc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is LVVUOKVEYYXQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HF4N3.C2H2O/c4-2-8-1(9-10-2)3(5,6)7;1-2-3/h(H,8,9,10);1H2.
What are the key properties of ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole?
ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 197.09 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethenone;3-fluoro-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 91571618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).