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

C13H19N3O3 — CID 77100851

IUPACmethyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate
SMILESCCC(=CCn1nc2n(c1=O)CCCC2)C(=O)OC
InChIInChI=1S/C13H19N3O3/c1-3-10(12(17)19-2)7-9-16-13(18)15-8-5-4-6-11(15)14-16/h7H,3-6,8-9H2,1-2H3
InChIKeyACXFYJCSQQAUOI-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.89
Rot. Bonds4

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

methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate (PubChem CID 77100851) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate
PubChem CID77100851
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate
SMILESCCC(=CCn1nc2n(c1=O)CCCC2)C(=O)OC
InChIInChI=1S/C13H19N3O3/c1-3-10(12(17)19-2)7-9-16-13(18)15-8-5-4-6-11(15)14-16/h7H,3-6,8-9H2,1-2H3
InChIKeyACXFYJCSQQAUOI-UHFFFAOYSA-N
XLogP0.89
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate (CID 77100851) is methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate is CCC(=CCn1nc2n(c1=O)CCCC2)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate?
The InChIKey is ACXFYJCSQQAUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-10(12(17)19-2)7-9-16-13(18)15-8-5-4-6-11(15)14-16/h7H,3-6,8-9H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate?
methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate has a molecular weight of 265.31 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoate is sourced from PubChem (CID 77100851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).