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

C26H18ClN5O2 — CID 12612398

IUPAC2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H18ClN5O2/c27-20-11-5-3-9-18(20)24-19-10-4-6-12-21(19)32-22(29-30-23(32)15-28-24)13-14-31-25(33)16-7-1-2-8-17(16)26(31)34/h1-12H,13-15H2
InChIKeyNLFNCLLSMDXHOE-UHFFFAOYSA-N
MW467.92 g/mol
LogP4.11
Rot. Bonds4

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

2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 12612398) has the molecular formula C26H18ClN5O2 and a molecular weight of 467.92 g/mol. Its IUPAC name is 2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
PubChem CID12612398
Molecular FormulaC26H18ClN5O2
Molecular Weight467.92 g/mol
Exact Mass467.11
IUPAC Name2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C26H18ClN5O2/c27-20-11-5-3-9-18(20)24-19-10-4-6-12-21(19)32-22(29-30-23(32)15-28-24)13-14-31-25(33)16-7-1-2-8-17(16)26(31)34/h1-12H,13-15H2
InChIKeyNLFNCLLSMDXHOE-UHFFFAOYSA-N
XLogP4.11
TPSA80.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.92
LogP ≤ 54.11
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-[6-(2-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-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione (CID 12612398) is 2-[2-[6-(2-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-[6-(2-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-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nnc2n1-c1ccccc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of 2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is NLFNCLLSMDXHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClN5O2/c27-20-11-5-3-9-18(20)24-19-10-4-6-12-21(19)32-22(29-30-23(32)15-28-24)13-14-31-25(33)16-7-1-2-8-17(16)26(31)34/h1-12H,13-15H2.
What are the key properties of 2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 467.92 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 12612398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).