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

C11H15N3O3 — CID 77076402

IUPAC2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESCC(=CCn1nc2n(c1=O)CCCC2)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-8(10(15)16)5-7-14-11(17)13-6-3-2-4-9(13)12-14/h5H,2-4,6-7H2,1H3,(H,15,16)
InChIKeyDMVBQMFVUOWIGO-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.41
Rot. Bonds3

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

2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid (PubChem CID 77076402) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
PubChem CID77076402
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESCC(=CCn1nc2n(c1=O)CCCC2)C(=O)O
InChIInChI=1S/C11H15N3O3/c1-8(10(15)16)5-7-14-11(17)13-6-3-2-4-9(13)12-14/h5H,2-4,6-7H2,1H3,(H,15,16)
InChIKeyDMVBQMFVUOWIGO-UHFFFAOYSA-N
XLogP0.41
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic 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 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
The IUPAC name of 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid (CID 77076402) is 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid.
What is the SMILES notation for 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
The canonical SMILES for 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid is CC(=CCn1nc2n(c1=O)CCCC2)C(=O)O.
What is the InChIKey of 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
The InChIKey is DMVBQMFVUOWIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(10(15)16)5-7-14-11(17)13-6-3-2-4-9(13)12-14/h5H,2-4,6-7H2,1H3,(H,15,16).
What are the key properties of 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid is sourced from PubChem (CID 77076402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).