(5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid

C11H17N3O3 — CID 138629673

IUPAC(5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESCC(C)(C)n1nc2n(c1=O)[C@H](C(=O)O)CCC2
InChIInChI=1S/C11H17N3O3/c1-11(2,3)14-10(17)13-7(9(15)16)5-4-6-8(13)12-14/h7H,4-6H2,1-3H3,(H,15,16)/t7-/m0/s1
InChIKeySUCSZFUVOWQNIK-ZETCQYMHSA-N
MW239.27 g/mol
LogP0.76
Rot. Bonds1

About (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid

(5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (PubChem CID 138629673) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
PubChem CID138629673
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid
SMILESCC(C)(C)n1nc2n(c1=O)[C@H](C(=O)O)CCC2
InChIInChI=1S/C11H17N3O3/c1-11(2,3)14-10(17)13-7(9(15)16)5-4-6-8(13)12-14/h7H,4-6H2,1-3H3,(H,15,16)/t7-/m0/s1
InChIKeySUCSZFUVOWQNIK-ZETCQYMHSA-N
XLogP0.76
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The IUPAC name of (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid (CID 138629673) is (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid.
What is the SMILES notation for (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The canonical SMILES for (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is CC(C)(C)n1nc2n(c1=O)[C@H](C(=O)O)CCC2.
What is the InChIKey of (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
The InChIKey is SUCSZFUVOWQNIK-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-11(2,3)14-10(17)13-7(9(15)16)5-4-6-8(13)12-14/h7H,4-6H2,1-3H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid?
(5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-tert-butyl-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 138629673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).