(E)-3-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 55235942

IUPAC(E)-3-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C11H15N3O3/c1-8(6-10(15)16)7-14-11(17)13-5-3-2-4-9(13)12-14/h6H,2-5,7H2,1H3,(H,15,16)/b8-6+
InChIKeyDKOCQEWTEBXMKX-SOFGYWHQSA-N
MW237.26 g/mol
LogP0.41
Rot. Bonds3

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

(E)-3-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 55235942) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is (E)-3-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 Name(E)-3-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
PubChem CID55235942
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name(E)-3-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cn1nc2n(c1=O)CCCC2
InChIInChI=1S/C11H15N3O3/c1-8(6-10(15)16)7-14-11(17)13-5-3-2-4-9(13)12-14/h6H,2-5,7H2,1H3,(H,15,16)/b8-6+
InChIKeyDKOCQEWTEBXMKX-SOFGYWHQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-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 (E)-3-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid (CID 55235942) is (E)-3-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 (E)-3-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 (E)-3-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid is C/C(=C\C(=O)O)Cn1nc2n(c1=O)CCCC2.
What is the InChIKey of (E)-3-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 DKOCQEWTEBXMKX-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-8(6-10(15)16)7-14-11(17)13-5-3-2-4-9(13)12-14/h6H,2-5,7H2,1H3,(H,15,16)/b8-6+.
What are the key properties of (E)-3-methyl-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)but-2-enoic acid?
(E)-3-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 (E)-3-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 55235942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).