2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione

C19H13N5O3 — CID 660582

IUPAC2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
SMILESO=C1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1
InChIInChI=1S/C19H13N5O3/c25-15-10-14(11-6-2-1-3-7-11)24-18(20-15)21-19(22-24)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-9,14H,10H2,(H,20,21,22,25)
InChIKeyJABAJTRJJGCPPH-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.01
Rot. Bonds2

About 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione

2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione (PubChem CID 660582) has the molecular formula C19H13N5O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
PubChem CID660582
Molecular FormulaC19H13N5O3
Molecular Weight359.35 g/mol
Exact Mass359.10
IUPAC Name2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione
SMILESO=C1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1
InChIInChI=1S/C19H13N5O3/c25-15-10-14(11-6-2-1-3-7-11)24-18(20-15)21-19(22-24)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-9,14H,10H2,(H,20,21,22,25)
InChIKeyJABAJTRJJGCPPH-UHFFFAOYSA-N
XLogP2.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.01
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 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The IUPAC name of 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione (CID 660582) is 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The canonical SMILES for 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione is O=C1CC(c2ccccc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1.
What is the InChIKey of 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
The InChIKey is JABAJTRJJGCPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O3/c25-15-10-14(11-6-2-1-3-7-11)24-18(20-15)21-19(22-24)23-16(26)12-8-4-5-9-13(12)17(23)27/h1-9,14H,10H2,(H,20,21,22,25).
What are the key properties of 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione?
2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione has a molecular weight of 359.35 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-7-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 660582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).