3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

C9H7N3O2S — CID 134420827

IUPAC3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESCC(=S)c1nnc2cc(C(=O)O)ccn12
InChIInChI=1S/C9H7N3O2S/c1-5(15)8-11-10-7-4-6(9(13)14)2-3-12(7)8/h2-4H,1H3,(H,13,14)
InChIKeyFUSDAHPRNJMPSA-UHFFFAOYSA-N
MW221.24 g/mol
LogP1.17
Rot. Bonds2

About 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid

3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (PubChem CID 134420827) has the molecular formula C9H7N3O2S and a molecular weight of 221.24 g/mol. Its IUPAC name is 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
PubChem CID134420827
Molecular FormulaC9H7N3O2S
Molecular Weight221.24 g/mol
Exact Mass221.03
IUPAC Name3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
SMILESCC(=S)c1nnc2cc(C(=O)O)ccn12
InChIInChI=1S/C9H7N3O2S/c1-5(15)8-11-10-7-4-6(9(13)14)2-3-12(7)8/h2-4H,1H3,(H,13,14)
InChIKeyFUSDAHPRNJMPSA-UHFFFAOYSA-N
XLogP1.17
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid (CID 134420827) is 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is CC(=S)c1nnc2cc(C(=O)O)ccn12.
What is the InChIKey of 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
The InChIKey is FUSDAHPRNJMPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2S/c1-5(15)8-11-10-7-4-6(9(13)14)2-3-12(7)8/h2-4H,1H3,(H,13,14).
What are the key properties of 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid?
3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid has a molecular weight of 221.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethanethioyl-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 134420827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).