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

C9H6FN3O2S — CID 62702615

IUPAC3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C9H6FN3O2S/c10-6-3-5(8(14)15)1-2-7(6)16-9-11-4-12-13-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyOCCWIDZYDOWENA-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.79
Rot. Bonds3

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

3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (PubChem CID 62702615) has the molecular formula C9H6FN3O2S and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
PubChem CID62702615
Molecular FormulaC9H6FN3O2S
Molecular Weight239.23 g/mol
Exact Mass239.02
IUPAC Name3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(Sc2ncn[nH]2)c(F)c1
InChIInChI=1S/C9H6FN3O2S/c10-6-3-5(8(14)15)1-2-7(6)16-9-11-4-12-13-9/h1-4H,(H,14,15)(H,11,12,13)
InChIKeyOCCWIDZYDOWENA-UHFFFAOYSA-N
XLogP1.79
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid (CID 62702615) is 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is O=C(O)c1ccc(Sc2ncn[nH]2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
The InChIKey is OCCWIDZYDOWENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2S/c10-6-3-5(8(14)15)1-2-7(6)16-9-11-4-12-13-9/h1-4H,(H,14,15)(H,11,12,13).
What are the key properties of 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid?
3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 62702615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).