2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid

C9H13N3O3 — CID 62938208

IUPAC2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid
SMILESCC(C(=O)O)n1nc2n(c1=O)CCCC2
InChIInChI=1S/C9H13N3O3/c1-6(8(13)14)12-9(15)11-5-3-2-4-7(11)10-12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyBDWPDOODIHFUKP-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.03
Rot. Bonds2

About 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid

2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid (PubChem CID 62938208) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid
PubChem CID62938208
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid
SMILESCC(C(=O)O)n1nc2n(c1=O)CCCC2
InChIInChI=1S/C9H13N3O3/c1-6(8(13)14)12-9(15)11-5-3-2-4-7(11)10-12/h6H,2-5H2,1H3,(H,13,14)
InChIKeyBDWPDOODIHFUKP-UHFFFAOYSA-N
XLogP0.03
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
The IUPAC name of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid (CID 62938208) is 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid.
What is the SMILES notation for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
The canonical SMILES for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid is CC(C(=O)O)n1nc2n(c1=O)CCCC2.
What is the InChIKey of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
The InChIKey is BDWPDOODIHFUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-6(8(13)14)12-9(15)11-5-3-2-4-7(11)10-12/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid has a molecular weight of 211.22 g/mol, XLogP of 0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid is sourced from PubChem (CID 62938208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).