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

C12H17N3O3 — CID 77100850

IUPAC2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESCCC(=CCn1nc2n(c1=O)CCCC2)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-9(11(16)17)6-8-15-12(18)14-7-4-3-5-10(14)13-15/h6H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyUCNDRPGGOLCOQD-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.80
Rot. Bonds4

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

2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid (PubChem CID 77100850) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-ethyl-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-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
PubChem CID77100850
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESCCC(=CCn1nc2n(c1=O)CCCC2)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-2-9(11(16)17)6-8-15-12(18)14-7-4-3-5-10(14)13-15/h6H,2-5,7-8H2,1H3,(H,16,17)
InChIKeyUCNDRPGGOLCOQD-UHFFFAOYSA-N
XLogP0.80
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-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-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid (CID 77100850) is 2-ethyl-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-ethyl-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-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid is CCC(=CCn1nc2n(c1=O)CCCC2)C(=O)O.
What is the InChIKey of 2-ethyl-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 UCNDRPGGOLCOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-2-9(11(16)17)6-8-15-12(18)14-7-4-3-5-10(14)13-15/h6H,2-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
2-ethyl-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 251.29 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-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 77100850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).