5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid

C10H8FN3O3 — CID 20565790

IUPAC5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cnnc1CO
InChIInChI=1S/C10H8FN3O3/c11-6-1-2-8(7(3-6)10(16)17)14-5-12-13-9(14)4-15/h1-3,5,15H,4H2,(H,16,17)
InChIKeyDKLCAROSPREFOH-UHFFFAOYSA-N
MW237.19 g/mol
LogP0.60
Rot. Bonds3

About 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid

5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid (PubChem CID 20565790) has the molecular formula C10H8FN3O3 and a molecular weight of 237.19 g/mol. Its IUPAC name is 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid
PubChem CID20565790
Molecular FormulaC10H8FN3O3
Molecular Weight237.19 g/mol
Exact Mass237.05
IUPAC Name5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid
SMILESO=C(O)c1cc(F)ccc1-n1cnnc1CO
InChIInChI=1S/C10H8FN3O3/c11-6-1-2-8(7(3-6)10(16)17)14-5-12-13-9(14)4-15/h1-3,5,15H,4H2,(H,16,17)
InChIKeyDKLCAROSPREFOH-UHFFFAOYSA-N
XLogP0.60
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(chloromethyl)-1,2,4-triazol-4-yl]-5-fluorobenzoic acid
CID 20565723
2-(benzimidazol-1-yl)-5-fluorobenzoic acid
CID 43313103
5-fluoro-2-pyrrol-1-ylbenzoic acid
CID 24700120
(2-chlorophenyl)-[5-fluoro-2-(3-methyl-1,2,4-triazol-4-yl)phenyl]methanone
CID 21488592
5-fluoro-2-thiomorpholin-4-ylbenzoic acid
CID 171782891
2-(3,3-dimethylazetidin-1-yl)-5-fluorobenzoic acid
CID 79686730
2-carbamothioyl-5-fluorobenzoic acid
CID 82670733
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583
2-[(5,6-diethyl-1,2,4-triazin-3-yl)oxy]-5-fluorobenzoic acid
CID 105363223
2-(2-ethylimidazol-1-yl)-5-fluorobenzamide
CID 63810233
[4-(2-bromo-6-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]methanol
CID 107617995
5-fluoro-2-(1,2,4-triazol-1-ylmethyl)benzoic acid
CID 63292739

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid?
The IUPAC name of 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid (CID 20565790) is 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid is O=C(O)c1cc(F)ccc1-n1cnnc1CO.
What is the InChIKey of 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid?
The InChIKey is DKLCAROSPREFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O3/c11-6-1-2-8(7(3-6)10(16)17)14-5-12-13-9(14)4-15/h1-3,5,15H,4H2,(H,16,17).
What are the key properties of 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid?
5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid has a molecular weight of 237.19 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-(hydroxymethyl)-1,2,4-triazol-4-yl]benzoic acid is sourced from PubChem (CID 20565790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).