3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

C11H10ClN3O2S — CID 117147932

IUPAC3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(-c3ccc(Cl)s3)n2C1
InChIInChI=1S/C11H10ClN3O2S/c12-8-3-2-7(18-8)10-14-13-9-4-1-6(11(16)17)5-15(9)10/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyNBMFOGYIPHNFJB-UHFFFAOYSA-N
MW283.74 g/mol
LogP2.31
Rot. Bonds2

About 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid

3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (PubChem CID 117147932) has the molecular formula C11H10ClN3O2S and a molecular weight of 283.74 g/mol. Its IUPAC name is 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.

Molecular Properties

Compound Name3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
PubChem CID117147932
Molecular FormulaC11H10ClN3O2S
Molecular Weight283.74 g/mol
Exact Mass283.02
IUPAC Name3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
SMILESO=C(O)C1CCc2nnc(-c3ccc(Cl)s3)n2C1
InChIInChI=1S/C11H10ClN3O2S/c12-8-3-2-7(18-8)10-14-13-9-4-1-6(11(16)17)5-15(9)10/h2-3,6H,1,4-5H2,(H,16,17)
InChIKeyNBMFOGYIPHNFJB-UHFFFAOYSA-N
XLogP2.31
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.74
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid with MolForge

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Related Compounds

3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-ol
CID 117148794
3-(1H-pyrazol-5-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81496502
3-(2,4-dihydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136904347
3-(2,4,6-trimethylphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495387
3-(3,4-difluorophenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81495630
3-(4-fluoro-2-hydroxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 136790088
3-(2,5-dimethylpyrazol-3-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81497114
methyl 3-(5-methylthiophen-2-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-7-carboxylate
CID 136557138
3-(2-phenylethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
CID 81494564
(3R)-1-[5-(5-chlorothiophen-2-yl)-1,2-oxazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 129397533
3-methyl-2-thiophen-2-yl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6-carboxylic acid
CID 83966446
1-[[3-(5-chlorothiophen-2-yl)-1-methylpyrazol-5-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122091976

Frequently Asked Questions

What is the IUPAC name of 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The IUPAC name of 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid (CID 117147932) is 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid.
What is the SMILES notation for 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The canonical SMILES for 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is O=C(O)C1CCc2nnc(-c3ccc(Cl)s3)n2C1.
What is the InChIKey of 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
The InChIKey is NBMFOGYIPHNFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O2S/c12-8-3-2-7(18-8)10-14-13-9-4-1-6(11(16)17)5-15(9)10/h2-3,6H,1,4-5H2,(H,16,17).
What are the key properties of 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid?
3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid has a molecular weight of 283.74 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chlorothiophen-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid is sourced from PubChem (CID 117147932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).