4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

C12H8FN3O2S — CID 43154720

IUPAC4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C12H8FN3O2S/c13-8-2-1-3-9-10(8)7(11(19-9)12(17)18)4-16-6-14-5-15-16/h1-3,5-6H,4H2,(H,17,18)
InChIKeyUJTYCDNUPIIEII-UHFFFAOYSA-N
MW277.28 g/mol
LogP2.38
Rot. Bonds3

About 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid

4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (PubChem CID 43154720) has the molecular formula C12H8FN3O2S and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
PubChem CID43154720
Molecular FormulaC12H8FN3O2S
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Name4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid
SMILESO=C(O)c1sc2cccc(F)c2c1Cn1cncn1
InChIInChI=1S/C12H8FN3O2S/c13-8-2-1-3-9-10(8)7(11(19-9)12(17)18)4-16-6-14-5-15-16/h1-3,5-6H,4H2,(H,17,18)
InChIKeyUJTYCDNUPIIEII-UHFFFAOYSA-N
XLogP2.38
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid (CID 43154720) is 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is O=C(O)c1sc2cccc(F)c2c1Cn1cncn1.
What is the InChIKey of 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
The InChIKey is UJTYCDNUPIIEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S/c13-8-2-1-3-9-10(8)7(11(19-9)12(17)18)4-16-6-14-5-15-16/h1-3,5-6H,4H2,(H,17,18).
What are the key properties of 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid has a molecular weight of 277.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,2,4-triazol-1-ylmethyl)-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 43154720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).