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

C5HF6N3O — CID 89334007

IUPAC3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)=C(F)Oc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5HF6N3O/c6-1(7)2(8)15-4-12-3(13-14-4)5(9,10)11/h(H,12,13,14)
InChIKeyBEBAULXWTUSKPS-UHFFFAOYSA-N
MW233.07 g/mol
LogP2.24
Rot. Bonds2

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

3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 89334007) has the molecular formula C5HF6N3O and a molecular weight of 233.07 g/mol. Its IUPAC name is 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID89334007
Molecular FormulaC5HF6N3O
Molecular Weight233.07 g/mol
Exact Mass233.00
IUPAC Name3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)=C(F)Oc1n[nH]c(C(F)(F)F)n1
InChIInChI=1S/C5HF6N3O/c6-1(7)2(8)15-4-12-3(13-14-4)5(9,10)11/h(H,12,13,14)
InChIKeyBEBAULXWTUSKPS-UHFFFAOYSA-N
XLogP2.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.07
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole (CID 89334007) is 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)=C(F)Oc1n[nH]c(C(F)(F)F)n1.
What is the InChIKey of 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is BEBAULXWTUSKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HF6N3O/c6-1(7)2(8)15-4-12-3(13-14-4)5(9,10)11/h(H,12,13,14).
What are the key properties of 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole?
3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 233.07 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-trifluoroethenoxy)-5-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 89334007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).