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

C11H8F3N3O4 — CID 1487755

IUPAC2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)21-8-3-1-7(2-4-8)16-6-15-17(10(16)20)5-9(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyDJUYWACTVDKDBU-UHFFFAOYSA-N
MW303.20 g/mol
LogP1.02
Rot. Bonds4

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

2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid (PubChem CID 1487755) has the molecular formula C11H8F3N3O4 and a molecular weight of 303.20 g/mol. Its IUPAC name is 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid
PubChem CID1487755
Molecular FormulaC11H8F3N3O4
Molecular Weight303.20 g/mol
Exact Mass303.05
IUPAC Name2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C11H8F3N3O4/c12-11(13,14)21-8-3-1-7(2-4-8)16-6-15-17(10(16)20)5-9(18)19/h1-4,6H,5H2,(H,18,19)
InChIKeyDJUYWACTVDKDBU-UHFFFAOYSA-N
XLogP1.02
TPSA86.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid (CID 1487755) is 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1ncn(-c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is DJUYWACTVDKDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O4/c12-11(13,14)21-8-3-1-7(2-4-8)16-6-15-17(10(16)20)5-9(18)19/h1-4,6H,5H2,(H,18,19).
What are the key properties of 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid?
2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 303.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-4-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 1487755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).