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

C19H12ClN5O3 — CID 664451

IUPAC2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1
InChIInChI=1S/C19H12ClN5O3/c20-11-7-5-10(6-8-11)14-9-15(26)21-18-22-19(23-25(14)18)24-16(27)12-3-1-2-4-13(12)17(24)28/h1-8,14H,9H2,(H,21,22,23,26)
InChIKeySIWIBKCIBLOQKD-UHFFFAOYSA-N
MW393.79 g/mol
LogP2.66
Rot. Bonds2

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

2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione (PubChem CID 664451) has the molecular formula C19H12ClN5O3 and a molecular weight of 393.79 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
PubChem CID664451
Molecular FormulaC19H12ClN5O3
Molecular Weight393.79 g/mol
Exact Mass393.06
IUPAC Name2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione
SMILESO=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1
InChIInChI=1S/C19H12ClN5O3/c20-11-7-5-10(6-8-11)14-9-15(26)21-18-22-19(23-25(14)18)24-16(27)12-3-1-2-4-13(12)17(24)28/h1-8,14H,9H2,(H,21,22,23,26)
InChIKeySIWIBKCIBLOQKD-UHFFFAOYSA-N
XLogP2.66
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.79
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione (CID 664451) is 2-[7-(4-chlorophenyl)-5-oxo-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-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione is O=C1CC(c2ccc(Cl)cc2)n2nc(N3C(=O)c4ccccc4C3=O)nc2N1.
What is the InChIKey of 2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?
The InChIKey is SIWIBKCIBLOQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3/c20-11-7-5-10(6-8-11)14-9-15(26)21-18-22-19(23-25(14)18)24-16(27)12-3-1-2-4-13(12)17(24)28/h1-8,14H,9H2,(H,21,22,23,26).
What are the key properties of 2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione?
2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione has a molecular weight of 393.79 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chlorophenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 664451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).