3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one

C8H5F3N3O2+ — CID 135464723

IUPAC3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one
SMILESO=c1[nH][n+](-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-1-3-6(4-5)14-12-7(15)16-13-14/h1-4H/p+1
InChIKeyWUULEMAWIQJNNO-UHFFFAOYSA-O
MW232.14 g/mol
LogP0.66
Rot. Bonds1

About 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one

3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one (PubChem CID 135464723) has the molecular formula C8H5F3N3O2+ and a molecular weight of 232.14 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one
PubChem CID135464723
Molecular FormulaC8H5F3N3O2+
Molecular Weight232.14 g/mol
Exact Mass232.03
IUPAC Name3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one
SMILESO=c1[nH][n+](-c2cccc(C(F)(F)F)c2)no1
InChIInChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-1-3-6(4-5)14-12-7(15)16-13-14/h1-4H/p+1
InChIKeyWUULEMAWIQJNNO-UHFFFAOYSA-O
XLogP0.66
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one?
The IUPAC name of 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one (CID 135464723) is 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one.
What is the SMILES notation for 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one?
The canonical SMILES for 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one is O=c1[nH][n+](-c2cccc(C(F)(F)F)c2)no1.
What is the InChIKey of 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one?
The InChIKey is WUULEMAWIQJNNO-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H4F3N3O2/c9-8(10,11)5-2-1-3-6(4-5)14-12-7(15)16-13-14/h1-4H/p+1.
What are the key properties of 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one?
3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one has a molecular weight of 232.14 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)phenyl]-4H-oxatriazol-3-ium-5-one is sourced from PubChem (CID 135464723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).