2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

C24H13BrCl2N4O3 — CID 21498895

IUPAC2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1Cl)c1cc(Cl)ccc1-n1c(Br)nnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H13BrCl2N4O3/c25-24-29-28-20(12-30-22(33)14-5-1-2-6-15(14)23(30)34)31(24)19-10-9-13(26)11-17(19)21(32)16-7-3-4-8-18(16)27/h1-11H,12H2
InChIKeyFKYDWWMXMUNGNI-UHFFFAOYSA-N
MW556.20 g/mol
LogP5.36
Rot. Bonds5

About 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione

2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (PubChem CID 21498895) has the molecular formula C24H13BrCl2N4O3 and a molecular weight of 556.20 g/mol. Its IUPAC name is 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
PubChem CID21498895
Molecular FormulaC24H13BrCl2N4O3
Molecular Weight556.20 g/mol
Exact Mass553.95
IUPAC Name2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione
SMILESO=C(c1ccccc1Cl)c1cc(Cl)ccc1-n1c(Br)nnc1CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C24H13BrCl2N4O3/c25-24-29-28-20(12-30-22(33)14-5-1-2-6-15(14)23(30)34)31(24)19-10-9-13(26)11-17(19)21(32)16-7-3-4-8-18(16)27/h1-11H,12H2
InChIKeyFKYDWWMXMUNGNI-UHFFFAOYSA-N
XLogP5.36
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.20
LogP ≤ 55.36
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-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione (CID 21498895) is 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is O=C(c1ccccc1Cl)c1cc(Cl)ccc1-n1c(Br)nnc1CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
The InChIKey is FKYDWWMXMUNGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13BrCl2N4O3/c25-24-29-28-20(12-30-22(33)14-5-1-2-6-15(14)23(30)34)31(24)19-10-9-13(26)11-17(19)21(32)16-7-3-4-8-18(16)27/h1-11H,12H2.
What are the key properties of 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione?
2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione has a molecular weight of 556.20 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-bromo-4-[4-chloro-2-(2-chlorobenzoyl)phenyl]-1,2,4-triazol-3-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 21498895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).