2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione

C26H17Cl2N5O2 — CID 21494819

IUPAC2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C26H17Cl2N5O2/c27-16-7-5-15(6-8-16)24-20-13-17(28)9-10-21(20)33-22(30-31-23(33)14-29-24)11-12-32-25(34)18-3-1-2-4-19(18)26(32)35/h1-10,13H,11-12,14H2
InChIKeyYRKFJFYMJCFUQT-UHFFFAOYSA-N
MW502.36 g/mol
LogP4.76
Rot. Bonds4

About 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione

2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 21494819) has the molecular formula C26H17Cl2N5O2 and a molecular weight of 502.36 g/mol. Its IUPAC name is 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID21494819
Molecular FormulaC26H17Cl2N5O2
Molecular Weight502.36 g/mol
Exact Mass501.08
IUPAC Name2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccc(Cl)cc1)=NC2
InChIInChI=1S/C26H17Cl2N5O2/c27-16-7-5-15(6-8-16)24-20-13-17(28)9-10-21(20)33-22(30-31-23(33)14-29-24)11-12-32-25(34)18-3-1-2-4-19(18)26(32)35/h1-10,13H,11-12,14H2
InChIKeyYRKFJFYMJCFUQT-UHFFFAOYSA-N
XLogP4.76
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 54.76
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-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione (CID 21494819) is 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccc(Cl)cc1C(c1ccc(Cl)cc1)=NC2.
What is the InChIKey of 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is YRKFJFYMJCFUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N5O2/c27-16-7-5-15(6-8-16)24-20-13-17(28)9-10-21(20)33-22(30-31-23(33)14-29-24)11-12-32-25(34)18-3-1-2-4-19(18)26(32)35/h1-10,13H,11-12,14H2.
What are the key properties of 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 502.36 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[8-chloro-6-(4-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 21494819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).