2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

C25H15F3N4O3 — CID 154320699

IUPAC2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1cccc(C(F)(F)F)c1-n1cnnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H15F3N4O3/c26-25(27,28)19-12-6-11-18(22(33)15-7-2-1-3-8-15)21(19)32-14-29-30-20(32)13-31-23(34)16-9-4-5-10-17(16)24(31)35/h1-12,14H,13H2
InChIKeyWRCMATXAZARBKJ-UHFFFAOYSA-N
MW476.41 g/mol
LogP4.31
Rot. Bonds5

About 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (PubChem CID 154320699) has the molecular formula C25H15F3N4O3 and a molecular weight of 476.41 g/mol. Its IUPAC name is 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
PubChem CID154320699
Molecular FormulaC25H15F3N4O3
Molecular Weight476.41 g/mol
Exact Mass476.11
IUPAC Name2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1cccc(C(F)(F)F)c1-n1cnnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C25H15F3N4O3/c26-25(27,28)19-12-6-11-18(22(33)15-7-2-1-3-8-15)21(19)32-14-29-30-20(32)13-31-23(34)16-9-4-5-10-17(16)24(31)35/h1-12,14H,13H2
InChIKeyWRCMATXAZARBKJ-UHFFFAOYSA-N
XLogP4.31
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 54.31
H-Bond Donors ≤ 50
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-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (CID 154320699) is 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is O=C(c1ccccc1)c1cccc(C(F)(F)F)c1-n1cnnc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is WRCMATXAZARBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F3N4O3/c26-25(27,28)19-12-6-11-18(22(33)15-7-2-1-3-8-15)21(19)32-14-29-30-20(32)13-31-23(34)16-9-4-5-10-17(16)24(31)35/h1-12,14H,13H2.
What are the key properties of 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 476.41 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-benzoyl-6-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 154320699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).