2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione

C24H20N4O2 — CID 52915405

IUPAC2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
InChIInChI=1S/C24H20N4O2/c1-2-3-14-27-23(29)18-11-7-10-17-21(13-12-19(22(17)18)24(27)30)28-15-20(25-26-28)16-8-5-4-6-9-16/h4-13,15H,2-3,14H2,1H3
InChIKeyJMJYRMROMFNZQH-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.48
Rot. Bonds5

About 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione

2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 52915405) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID52915405
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione
SMILESCCCCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O
InChIInChI=1S/C24H20N4O2/c1-2-3-14-27-23(29)18-11-7-10-17-21(13-12-19(22(17)18)24(27)30)28-15-20(25-26-28)16-8-5-4-6-9-16/h4-13,15H,2-3,14H2,1H3
InChIKeyJMJYRMROMFNZQH-UHFFFAOYSA-N
XLogP4.48
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione (CID 52915405) is 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is CCCCN1C(=O)c2cccc3c(-n4cc(-c5ccccc5)nn4)ccc(c23)C1=O.
What is the InChIKey of 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JMJYRMROMFNZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-2-3-14-27-23(29)18-11-7-10-17-21(13-12-19(22(17)18)24(27)30)28-15-20(25-26-28)16-8-5-4-6-9-16/h4-13,15H,2-3,14H2,1H3.
What are the key properties of 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione?
2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 396.45 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-(4-phenyltriazol-1-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 52915405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).