3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

C13H7FN4O2S — CID 60709760

IUPAC3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESN#Cc1ncn(Cc2c(C(=O)O)sc3cccc(F)c23)n1
InChIInChI=1S/C13H7FN4O2S/c14-8-2-1-3-9-11(8)7(12(21-9)13(19)20)5-18-6-16-10(4-15)17-18/h1-3,6H,5H2,(H,19,20)
InChIKeyAKUAAILCMOSBKW-UHFFFAOYSA-N
MW302.29 g/mol
LogP2.25
Rot. Bonds3

About 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid

3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (PubChem CID 60709760) has the molecular formula C13H7FN4O2S and a molecular weight of 302.29 g/mol. Its IUPAC name is 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
PubChem CID60709760
Molecular FormulaC13H7FN4O2S
Molecular Weight302.29 g/mol
Exact Mass302.03
IUPAC Name3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid
SMILESN#Cc1ncn(Cc2c(C(=O)O)sc3cccc(F)c23)n1
InChIInChI=1S/C13H7FN4O2S/c14-8-2-1-3-9-11(8)7(12(21-9)13(19)20)5-18-6-16-10(4-15)17-18/h1-3,6H,5H2,(H,19,20)
InChIKeyAKUAAILCMOSBKW-UHFFFAOYSA-N
XLogP2.25
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid (CID 60709760) is 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is N#Cc1ncn(Cc2c(C(=O)O)sc3cccc(F)c23)n1.
What is the InChIKey of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
The InChIKey is AKUAAILCMOSBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN4O2S/c14-8-2-1-3-9-11(8)7(12(21-9)13(19)20)5-18-6-16-10(4-15)17-18/h1-3,6H,5H2,(H,19,20).
What are the key properties of 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid?
3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid has a molecular weight of 302.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-1,2,4-triazol-1-yl)methyl]-4-fluoro-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 60709760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).