2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione

C22H18F2N4O3 — CID 154721221

IUPAC2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione
SMILESCc1ccc(-c2nnc(C(F)F)n(CCCN3C(=O)c4ccccc4C3=O)c2=O)cc1
InChIInChI=1S/C22H18F2N4O3/c1-13-7-9-14(10-8-13)17-22(31)27(19(18(23)24)26-25-17)11-4-12-28-20(29)15-5-2-3-6-16(15)21(28)30/h2-3,5-10,18H,4,11-12H2,1H3
InChIKeyQIEINIWRPDBHBB-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.24
Rot. Bonds6

About 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione

2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione (PubChem CID 154721221) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione
PubChem CID154721221
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione
SMILESCc1ccc(-c2nnc(C(F)F)n(CCCN3C(=O)c4ccccc4C3=O)c2=O)cc1
InChIInChI=1S/C22H18F2N4O3/c1-13-7-9-14(10-8-13)17-22(31)27(19(18(23)24)26-25-17)11-4-12-28-20(29)15-5-2-3-6-16(15)21(28)30/h2-3,5-10,18H,4,11-12H2,1H3
InChIKeyQIEINIWRPDBHBB-UHFFFAOYSA-N
XLogP3.24
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]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-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione (CID 154721221) is 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione is Cc1ccc(-c2nnc(C(F)F)n(CCCN3C(=O)c4ccccc4C3=O)c2=O)cc1.
What is the InChIKey of 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione?
The InChIKey is QIEINIWRPDBHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-13-7-9-14(10-8-13)17-22(31)27(19(18(23)24)26-25-17)11-4-12-28-20(29)15-5-2-3-6-16(15)21(28)30/h2-3,5-10,18H,4,11-12H2,1H3.
What are the key properties of 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione?
2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione has a molecular weight of 424.41 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(difluoromethyl)-6-(4-methylphenyl)-5-oxo-1,2,4-triazin-4-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 154721221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).