2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid

C12H16N4O2 — CID 115352247

IUPAC2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid
SMILESCCC(NCCc1nnc2ccccn12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-2-9(12(17)18)13-7-6-11-15-14-10-5-3-4-8-16(10)11/h3-5,8-9,13H,2,6-7H2,1H3,(H,17,18)
InChIKeyJQUXRGNKZNPJLH-UHFFFAOYSA-N
MW248.29 g/mol
LogP0.72
Rot. Bonds6

About 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid

2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid (PubChem CID 115352247) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid.

Molecular Properties

Compound Name2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid
PubChem CID115352247
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid
SMILESCCC(NCCc1nnc2ccccn12)C(=O)O
InChIInChI=1S/C12H16N4O2/c1-2-9(12(17)18)13-7-6-11-15-14-10-5-3-4-8-16(10)11/h3-5,8-9,13H,2,6-7H2,1H3,(H,17,18)
InChIKeyJQUXRGNKZNPJLH-UHFFFAOYSA-N
XLogP0.72
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 62638996
4-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pentan-2-amine
CID 43203669
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
1-(furan-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propan-1-amine
CID 62633765
(2S)-2-ethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]octanamide
CID 95629165
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]benzoic acid
CID 91947510
2-(aminomethyl)-2-ethyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 115432348
(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51923704
1-(4-iodophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43768195
1-(2-bromophenyl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43203676
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propane-1-sulfonamide
CID 64592335
1-(5-methylfuran-2-yl)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]ethanamine
CID 43203680

Frequently Asked Questions

What is the IUPAC name of 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid?
The IUPAC name of 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid (CID 115352247) is 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid.
What is the SMILES notation for 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid?
The canonical SMILES for 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid is CCC(NCCc1nnc2ccccn12)C(=O)O.
What is the InChIKey of 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid?
The InChIKey is JQUXRGNKZNPJLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-2-9(12(17)18)13-7-6-11-15-14-10-5-3-4-8-16(10)11/h3-5,8-9,13H,2,6-7H2,1H3,(H,17,18).
What are the key properties of 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid?
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid has a molecular weight of 248.29 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]butanoic acid is sourced from PubChem (CID 115352247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).