1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid

C11H5F6N3O3 — CID 134094062

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C11H5F6N3O3/c12-10(13,14)4-1-5(11(15,16)17)3-6(2-4)20-8(21)7(9(22)23)18-19-20/h1-3,19H,(H,22,23)
InChIKeyIWMAOIYXBPQFNA-UHFFFAOYSA-N
MW341.17 g/mol
LogP2.30
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid (PubChem CID 134094062) has the molecular formula C11H5F6N3O3 and a molecular weight of 341.17 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid
PubChem CID134094062
Molecular FormulaC11H5F6N3O3
Molecular Weight341.17 g/mol
Exact Mass341.02
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid
SMILESO=C(O)c1n[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C11H5F6N3O3/c12-10(13,14)4-1-5(11(15,16)17)3-6(2-4)20-8(21)7(9(22)23)18-19-20/h1-3,19H,(H,22,23)
InChIKeyIWMAOIYXBPQFNA-UHFFFAOYSA-N
XLogP2.30
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.17
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid (CID 134094062) is 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid is O=C(O)c1n[nH]n(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid?
The InChIKey is IWMAOIYXBPQFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5F6N3O3/c12-10(13,14)4-1-5(11(15,16)17)3-6(2-4)20-8(21)7(9(22)23)18-19-20/h1-3,19H,(H,22,23).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid has a molecular weight of 341.17 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-5-oxo-2H-triazole-4-carboxylic acid is sourced from PubChem (CID 134094062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).