3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C15H9N3O2S — CID 62387790

IUPAC3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(-c3cc4ccccc4s3)n2c1
InChIInChI=1S/C15H9N3O2S/c19-15(20)10-5-6-13-16-17-14(18(13)8-10)12-7-9-3-1-2-4-11(9)21-12/h1-8H,(H,19,20)
InChIKeyNNAFXWRYSCPBBT-UHFFFAOYSA-N
MW295.32 g/mol
LogP3.31
Rot. Bonds2

About 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 62387790) has the molecular formula C15H9N3O2S and a molecular weight of 295.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID62387790
Molecular FormulaC15H9N3O2S
Molecular Weight295.32 g/mol
Exact Mass295.04
IUPAC Name3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(-c3cc4ccccc4s3)n2c1
InChIInChI=1S/C15H9N3O2S/c19-15(20)10-5-6-13-16-17-14(18(13)8-10)12-7-9-3-1-2-4-11(9)21-12/h1-8H,(H,19,20)
InChIKeyNNAFXWRYSCPBBT-UHFFFAOYSA-N
XLogP3.31
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 62387790) is 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1ccc2nnc(-c3cc4ccccc4s3)n2c1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is NNAFXWRYSCPBBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9N3O2S/c19-15(20)10-5-6-13-16-17-14(18(13)8-10)12-7-9-3-1-2-4-11(9)21-12/h1-8H,(H,19,20).
What are the key properties of 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 295.32 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 62387790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).