2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

C24H14ClFN4O3 — CID 21498891

IUPAC2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1cc(F)ccc1-n1c(Cl)nnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H14ClFN4O3/c25-24-28-27-20(13-29-22(32)16-8-4-5-9-17(16)23(29)33)30(24)19-11-10-15(26)12-18(19)21(31)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyIAMVDVRTJZRJKX-UHFFFAOYSA-N
MW460.85 g/mol
LogP4.09
Rot. Bonds5

About 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (PubChem CID 21498891) has the molecular formula C24H14ClFN4O3 and a molecular weight of 460.85 g/mol. Its IUPAC name is 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
PubChem CID21498891
Molecular FormulaC24H14ClFN4O3
Molecular Weight460.85 g/mol
Exact Mass460.07
IUPAC Name2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1)c1cc(F)ccc1-n1c(Cl)nnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H14ClFN4O3/c25-24-28-27-20(13-29-22(32)16-8-4-5-9-17(16)23(29)33)30(24)19-11-10-15(26)12-18(19)21(31)14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyIAMVDVRTJZRJKX-UHFFFAOYSA-N
XLogP4.09
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.85
LogP ≤ 54.09
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-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (CID 21498891) is 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is O=C(c1ccccc1)c1cc(F)ccc1-n1c(Cl)nnc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is IAMVDVRTJZRJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClFN4O3/c25-24-28-27-20(13-29-22(32)16-8-4-5-9-17(16)23(29)33)30(24)19-11-10-15(26)12-18(19)21(31)14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
2-[[4-(2-benzoyl-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 460.85 g/mol, XLogP of 4.09, 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-4-fluorophenyl)-5-chloro-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 21498891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).