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

C11H17N3O3 — CID 79629178

IUPAC2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid
SMILESCC(C)(Cn1nc2n(c1=O)CCCC2)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-11(2,9(15)16)7-14-10(17)13-6-4-3-5-8(13)12-14/h3-7H2,1-2H3,(H,15,16)
InChIKeyBUIBXNPTBMLBOJ-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.49
Rot. Bonds3

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

2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid (PubChem CID 79629178) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid
PubChem CID79629178
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid
SMILESCC(C)(Cn1nc2n(c1=O)CCCC2)C(=O)O
InChIInChI=1S/C11H17N3O3/c1-11(2,9(15)16)7-14-10(17)13-6-4-3-5-8(13)12-14/h3-7H2,1-2H3,(H,15,16)
InChIKeyBUIBXNPTBMLBOJ-UHFFFAOYSA-N
XLogP0.49
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
The IUPAC name of 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid (CID 79629178) is 2,2-dimethyl-3-(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 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid is CC(C)(Cn1nc2n(c1=O)CCCC2)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
The InChIKey is BUIBXNPTBMLBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,9(15)16)7-14-10(17)13-6-4-3-5-8(13)12-14/h3-7H2,1-2H3,(H,15,16).
What are the key properties of 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid?
2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propanoic acid is sourced from PubChem (CID 79629178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).