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

C12H8FN3O2S2 — CID 43154715

IUPAC4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CSc1ncn[nH]1
InChIInChI=1S/C12H8FN3O2S2/c13-7-2-1-3-8-9(7)6(10(20-8)11(17)18)4-19-12-14-5-15-16-12/h1-3,5H,4H2,(H,17,18)(H,14,15,16)
InChIKeyNEWVWNMSOFLGLT-UHFFFAOYSA-N
MW309.35 g/mol
LogP3.15
Rot. Bonds4

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

4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43154715) has the molecular formula C12H8FN3O2S2 and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43154715
Molecular FormulaC12H8FN3O2S2
Molecular Weight309.35 g/mol
Exact Mass309.00
IUPAC Name4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1CSc1ncn[nH]1
InChIInChI=1S/C12H8FN3O2S2/c13-7-2-1-3-8-9(7)6(10(20-8)11(17)18)4-19-12-14-5-15-16-12/h1-3,5H,4H2,(H,17,18)(H,14,15,16)
InChIKeyNEWVWNMSOFLGLT-UHFFFAOYSA-N
XLogP3.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid (CID 43154715) is 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1CSc1ncn[nH]1.
What is the InChIKey of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is NEWVWNMSOFLGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S2/c13-7-2-1-3-8-9(7)6(10(20-8)11(17)18)4-19-12-14-5-15-16-12/h1-3,5H,4H2,(H,17,18)(H,14,15,16).
What are the key properties of 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 309.35 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43154715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).