4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid

C10H8FN3O2S — CID 55181866

IUPAC4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H8FN3O2S/c11-8-2-1-6(9(15)16)3-7(8)4-17-10-12-5-13-14-10/h1-3,5H,4H2,(H,15,16)(H,12,13,14)
InChIKeyFNDQZGYXYBZJOS-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.93
Rot. Bonds4

About 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid

4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid (PubChem CID 55181866) has the molecular formula C10H8FN3O2S and a molecular weight of 253.26 g/mol. Its IUPAC name is 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
PubChem CID55181866
Molecular FormulaC10H8FN3O2S
Molecular Weight253.26 g/mol
Exact Mass253.03
IUPAC Name4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(CSc2ncn[nH]2)c1
InChIInChI=1S/C10H8FN3O2S/c11-8-2-1-6(9(15)16)3-7(8)4-17-10-12-5-13-14-10/h1-3,5H,4H2,(H,15,16)(H,12,13,14)
InChIKeyFNDQZGYXYBZJOS-UHFFFAOYSA-N
XLogP1.93
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)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

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid (CID 55181866) is 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid is O=C(O)c1ccc(F)c(CSc2ncn[nH]2)c1.
What is the InChIKey of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
The InChIKey is FNDQZGYXYBZJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FN3O2S/c11-8-2-1-6(9(15)16)3-7(8)4-17-10-12-5-13-14-10/h1-3,5H,4H2,(H,15,16)(H,12,13,14).
What are the key properties of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid?
4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid has a molecular weight of 253.26 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoic acid is sourced from PubChem (CID 55181866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).