2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid

C6H6F3N3O3 — CID 83823278

IUPAC2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncn(CC(F)(F)F)c1=O
InChIInChI=1S/C6H6F3N3O3/c7-6(8,9)2-11-3-10-12(5(11)15)1-4(13)14/h3H,1-2H2,(H,13,14)
InChIKeyVDULYCKZEJDAEG-UHFFFAOYSA-N
MW225.13 g/mol
LogP-0.31
Rot. Bonds3

About 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid

2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid (PubChem CID 83823278) has the molecular formula C6H6F3N3O3 and a molecular weight of 225.13 g/mol. Its IUPAC name is 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
PubChem CID83823278
Molecular FormulaC6H6F3N3O3
Molecular Weight225.13 g/mol
Exact Mass225.04
IUPAC Name2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncn(CC(F)(F)F)c1=O
InChIInChI=1S/C6H6F3N3O3/c7-6(8,9)2-11-3-10-12(5(11)15)1-4(13)14/h3H,1-2H2,(H,13,14)
InChIKeyVDULYCKZEJDAEG-UHFFFAOYSA-N
XLogP-0.31
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.13
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid (CID 83823278) is 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1ncn(CC(F)(F)F)c1=O.
What is the InChIKey of 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is VDULYCKZEJDAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O3/c7-6(8,9)2-11-3-10-12(5(11)15)1-4(13)14/h3H,1-2H2,(H,13,14).
What are the key properties of 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid?
2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 225.13 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 83823278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).