1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

C15H12ClN5O3 — CID 664108

IUPAC1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1
InChIInChI=1S/C15H12ClN5O3/c16-9-3-1-8(2-4-9)10-7-11(22)17-14-18-15(19-21(10)14)20-12(23)5-6-13(20)24/h1-4,10H,5-7H2,(H,17,18,19,22)
InChIKeyHSJRVFXPQABKJB-UHFFFAOYSA-N
MW345.75 g/mol
LogP1.52
Rot. Bonds2

About 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione

1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (PubChem CID 664108) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
PubChem CID664108
Molecular FormulaC15H12ClN5O3
Molecular Weight345.75 g/mol
Exact Mass345.06
IUPAC Name1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1
InChIInChI=1S/C15H12ClN5O3/c16-9-3-1-8(2-4-9)10-7-11(22)17-14-18-15(19-21(10)14)20-12(23)5-6-13(20)24/h1-4,10H,5-7H2,(H,17,18,19,22)
InChIKeyHSJRVFXPQABKJB-UHFFFAOYSA-N
XLogP1.52
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione (CID 664108) is 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is O=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)CCC3=O)nc2N1.
What is the InChIKey of 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
The InChIKey is HSJRVFXPQABKJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c16-9-3-1-8(2-4-9)10-7-11(22)17-14-18-15(19-21(10)14)20-12(23)5-6-13(20)24/h1-4,10H,5-7H2,(H,17,18,19,22).
What are the key properties of 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione?
1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione has a molecular weight of 345.75 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 664108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).