6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C13H13N5O3 — CID 171550391

IUPAC6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=CC(=O)N1CCN(c2ccc3n[nH]c(=O)n3c2)C(=O)C1
InChIInChI=1S/C13H13N5O3/c1-2-11(19)16-5-6-17(12(20)8-16)9-3-4-10-14-15-13(21)18(10)7-9/h2-4,7H,1,5-6,8H2,(H,15,21)
InChIKeyFMRYXILRLXVZDV-UHFFFAOYSA-N
MW287.28 g/mol
LogP-0.62
Rot. Bonds2

About 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 171550391) has the molecular formula C13H13N5O3 and a molecular weight of 287.28 g/mol. Its IUPAC name is 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID171550391
Molecular FormulaC13H13N5O3
Molecular Weight287.28 g/mol
Exact Mass287.10
IUPAC Name6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESC=CC(=O)N1CCN(c2ccc3n[nH]c(=O)n3c2)C(=O)C1
InChIInChI=1S/C13H13N5O3/c1-2-11(19)16-5-6-17(12(20)8-16)9-3-4-10-14-15-13(21)18(10)7-9/h2-4,7H,1,5-6,8H2,(H,15,21)
InChIKeyFMRYXILRLXVZDV-UHFFFAOYSA-N
XLogP-0.62
TPSA90.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 5-0.62
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 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 171550391) is 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is C=CC(=O)N1CCN(c2ccc3n[nH]c(=O)n3c2)C(=O)C1.
What is the InChIKey of 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is FMRYXILRLXVZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O3/c1-2-11(19)16-5-6-17(12(20)8-16)9-3-4-10-14-15-13(21)18(10)7-9/h2-4,7H,1,5-6,8H2,(H,15,21).
What are the key properties of 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 287.28 g/mol, XLogP of -0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-oxo-4-prop-2-enoylpiperazin-1-yl)-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 171550391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).