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

C15H13N5O3 — CID 660700

IUPAC1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1
InChIInChI=1S/C15H13N5O3/c21-11-8-10(9-4-2-1-3-5-9)20-14(16-11)17-15(18-20)19-12(22)6-7-13(19)23/h1-5,10H,6-8H2,(H,16,17,18,21)
InChIKeyPUFPBOBOSCOBPR-UHFFFAOYSA-N
MW311.30 g/mol
LogP0.86
Rot. Bonds2

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

1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione (PubChem CID 660700) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
PubChem CID660700
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione
SMILESO=C1CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1
InChIInChI=1S/C15H13N5O3/c21-11-8-10(9-4-2-1-3-5-9)20-14(16-11)17-15(18-20)19-12(22)6-7-13(19)23/h1-5,10H,6-8H2,(H,16,17,18,21)
InChIKeyPUFPBOBOSCOBPR-UHFFFAOYSA-N
XLogP0.86
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 50.86
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-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The IUPAC name of 1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione (CID 660700) is 1-(5-oxo-7-phenyl-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-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The canonical SMILES for 1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione is O=C1CC(c2ccccc2)n2nc(N3C(=O)CCC3=O)nc2N1.
What is the InChIKey of 1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
The InChIKey is PUFPBOBOSCOBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c21-11-8-10(9-4-2-1-3-5-9)20-14(16-11)17-15(18-20)19-12(22)6-7-13(19)23/h1-5,10H,6-8H2,(H,16,17,18,21).
What are the key properties of 1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione?
1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione has a molecular weight of 311.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 660700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).