2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione

C24H14N6O2 — CID 168518993

IUPAC2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1
InChIInChI=1S/C24H14N6O2/c31-23-18-6-1-2-7-19(18)24(32)29(23)17-5-3-4-16(14-17)20-8-9-21-26-27-22(30(21)28-20)15-10-12-25-13-11-15/h1-14H
InChIKeyNZFSJXDWHXPHEB-UHFFFAOYSA-N
MW418.42 g/mol
LogP3.65
Rot. Bonds3

About 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione

2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518993) has the molecular formula C24H14N6O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione
PubChem CID168518993
Molecular FormulaC24H14N6O2
Molecular Weight418.42 g/mol
Exact Mass418.12
IUPAC Name2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1
InChIInChI=1S/C24H14N6O2/c31-23-18-6-1-2-7-19(18)24(32)29(23)17-5-3-4-16(14-17)20-8-9-21-26-27-22(30(21)28-20)15-10-12-25-13-11-15/h1-14H
InChIKeyNZFSJXDWHXPHEB-UHFFFAOYSA-N
XLogP3.65
TPSA93.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]ethanesulfonamide
CID 7524258
5-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]furan-2-carbaldehyde
CID 169335117
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 16873265
N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridine-3-sulfonamide
CID 16873759
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16829407
2-phenoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 16873269
3-methyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]butanamide
CID 7532699
2-methoxy-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
CID 7532694
1-(2-hydroxyethyl)-3-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)anilino]pyrrole-2,5-dione
CID 168557973
2-[3-(2-methylpyrimidin-4-yl)phenyl]isoindole-1,3-dione
CID 168516996
2-chloro-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]pyridine-3-carboxamide
CID 16873284
2-methylsulfanyl-N-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzamide
CID 121036442

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione (CID 168518993) is 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1.
What is the InChIKey of 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione?
The InChIKey is NZFSJXDWHXPHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N6O2/c31-23-18-6-1-2-7-19(18)24(32)29(23)17-5-3-4-16(14-17)20-8-9-21-26-27-22(30(21)28-20)15-10-12-25-13-11-15/h1-14H.
What are the key properties of 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione?
2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione has a molecular weight of 418.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).