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

C10H8FN3O3 — CID 156506859

IUPAC2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid
SMILESO=C(O)Cn1cnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C10H8FN3O3/c11-7-1-3-8(4-2-7)14-10(17)13(6-12-14)5-9(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyMILYKNQENVIYFH-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.26
Rot. Bonds3

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

2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid (PubChem CID 156506859) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid
PubChem CID156506859
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid
SMILESO=C(O)Cn1cnn(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C10H8FN3O3/c11-7-1-3-8(4-2-7)14-10(17)13(6-12-14)5-9(15)16/h1-4,6H,5H2,(H,15,16)
InChIKeyMILYKNQENVIYFH-UHFFFAOYSA-N
XLogP0.26
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-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-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid (CID 156506859) is 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid is O=C(O)Cn1cnn(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid?
The InChIKey is MILYKNQENVIYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c11-7-1-3-8(4-2-7)14-10(17)13(6-12-14)5-9(15)16/h1-4,6H,5H2,(H,15,16).
What are the key properties of 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid?
2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid has a molecular weight of 237.19 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)-5-oxo-1,2,4-triazol-4-yl]acetic acid is sourced from PubChem (CID 156506859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).