4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile

C24H15ClN6O — CID 11989872

IUPAC4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc3c(-c4ccncc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C24H15ClN6O/c25-20-7-5-18(6-8-20)21-14-28-31-23(22(21)19-9-11-27-12-10-19)29-30(24(31)32)15-17-3-1-16(13-26)2-4-17/h1-12,14H,15H2
InChIKeyWEOIWBQEZMOIQL-UHFFFAOYSA-N
MW438.88 g/mol
LogP4.19
Rot. Bonds4

About 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile

4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile (PubChem CID 11989872) has the molecular formula C24H15ClN6O and a molecular weight of 438.88 g/mol. Its IUPAC name is 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
PubChem CID11989872
Molecular FormulaC24H15ClN6O
Molecular Weight438.88 g/mol
Exact Mass438.10
IUPAC Name4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2nc3c(-c4ccncc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1
InChIInChI=1S/C24H15ClN6O/c25-20-7-5-18(6-8-20)21-14-28-31-23(22(21)19-9-11-27-12-10-19)29-30(24(31)32)15-17-3-1-16(13-26)2-4-17/h1-12,14H,15H2
InChIKeyWEOIWBQEZMOIQL-UHFFFAOYSA-N
XLogP4.19
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile (CID 11989872) is 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile is N#Cc1ccc(Cn2nc3c(-c4ccncc4)c(-c4ccc(Cl)cc4)cnn3c2=O)cc1.
What is the InChIKey of 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile?
The InChIKey is WEOIWBQEZMOIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClN6O/c25-20-7-5-18(6-8-20)21-14-28-31-23(22(21)19-9-11-27-12-10-19)29-30(24(31)32)15-17-3-1-16(13-26)2-4-17/h1-12,14H,15H2.
What are the key properties of 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile?
4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile has a molecular weight of 438.88 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(4-chlorophenyl)-3-oxo-8-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 11989872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).