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

C12H9N3O2S — CID 62389874

IUPAC3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(Cc3ccsc3)n2c1
InChIInChI=1S/C12H9N3O2S/c16-12(17)9-1-2-10-13-14-11(15(10)6-9)5-8-3-4-18-7-8/h1-4,6-7H,5H2,(H,16,17)
InChIKeyXNLBSCSOIUQELO-UHFFFAOYSA-N
MW259.29 g/mol
LogP2.08
Rot. Bonds3

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

3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 62389874) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID62389874
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)c1ccc2nnc(Cc3ccsc3)n2c1
InChIInChI=1S/C12H9N3O2S/c16-12(17)9-1-2-10-13-14-11(15(10)6-9)5-8-3-4-18-7-8/h1-4,6-7H,5H2,(H,16,17)
InChIKeyXNLBSCSOIUQELO-UHFFFAOYSA-N
XLogP2.08
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62390046
3-[(3-hydroxyphenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62388791
3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carbonitrile
CID 105392697
3-[(2-fluorophenyl)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62389506
3-[(4-hydroxyphenoxy)methyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117257215
3-pentyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 62387950
3-octyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 65427572
1-methyl-2-(thiophen-3-ylmethyl)benzimidazole-5-carboxylic acid
CID 63891340
3-(2-morpholin-4-ylethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 117140382
2-methyl-2-[5-(thiophen-3-ylmethyl)tetrazol-1-yl]propanoic acid
CID 66041995
3-(thiophen-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole
CID 166318370
3-[2-(oxan-2-yl)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 63953397

Frequently Asked Questions

What is the IUPAC name of 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 62389874) is 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)c1ccc2nnc(Cc3ccsc3)n2c1.
What is the InChIKey of 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is XNLBSCSOIUQELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c16-12(17)9-1-2-10-13-14-11(15(10)6-9)5-8-3-4-18-7-8/h1-4,6-7H,5H2,(H,16,17).
What are the key properties of 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 259.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thiophen-3-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 62389874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).