4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole

C23H15ClN6O — CID 86591497

IUPAC4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1nnc2n1Cc1ccc(-c3ccc(Cl)nn3)cc1-2
InChIInChI=1S/C23H15ClN6O/c1-13-20(21(29-31-13)14-5-3-2-4-6-14)23-28-27-22-17-11-15(7-8-16(17)12-30(22)23)18-9-10-19(24)26-25-18/h2-11H,12H2,1H3
InChIKeyZNKKVAXXGTUHEA-UHFFFAOYSA-N
MW426.87 g/mol
LogP5.05
Rot. Bonds3

About 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole

4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole (PubChem CID 86591497) has the molecular formula C23H15ClN6O and a molecular weight of 426.87 g/mol. Its IUPAC name is 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole
PubChem CID86591497
Molecular FormulaC23H15ClN6O
Molecular Weight426.87 g/mol
Exact Mass426.10
IUPAC Name4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole
SMILESCc1onc(-c2ccccc2)c1-c1nnc2n1Cc1ccc(-c3ccc(Cl)nn3)cc1-2
InChIInChI=1S/C23H15ClN6O/c1-13-20(21(29-31-13)14-5-3-2-4-6-14)23-28-27-22-17-11-15(7-8-16(17)12-30(22)23)18-9-10-19(24)26-25-18/h2-11H,12H2,1H3
InChIKeyZNKKVAXXGTUHEA-UHFFFAOYSA-N
XLogP5.05
TPSA82.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.87
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole?
The IUPAC name of 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole (CID 86591497) is 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole.
What is the SMILES notation for 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole?
The canonical SMILES for 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole is Cc1onc(-c2ccccc2)c1-c1nnc2n1Cc1ccc(-c3ccc(Cl)nn3)cc1-2.
What is the InChIKey of 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole?
The InChIKey is ZNKKVAXXGTUHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN6O/c1-13-20(21(29-31-13)14-5-3-2-4-6-14)23-28-27-22-17-11-15(7-8-16(17)12-30(22)23)18-9-10-19(24)26-25-18/h2-11H,12H2,1H3.
What are the key properties of 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole?
4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole has a molecular weight of 426.87 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(6-chloropyridazin-3-yl)-5H-[1,2,4]triazolo[3,4-a]isoindol-3-yl]-5-methyl-3-phenyl-1,2-oxazole is sourced from PubChem (CID 86591497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).