6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C22H19ClN4O2 — CID 51363332

IUPAC6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1cc(C)c(C(=O)Cn2nc3ccc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1
InChIInChI=1S/C22H19ClN4O2/c1-13-10-14(2)21(15(3)11-13)19(28)12-26-22(29)27-20(25-26)9-8-18(24-27)16-4-6-17(23)7-5-16/h4-11H,12H2,1-3H3
InChIKeyFAHVDXMQGSVOCC-UHFFFAOYSA-N
MW406.87 g/mol
LogP4.02
Rot. Bonds4

About 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 51363332) has the molecular formula C22H19ClN4O2 and a molecular weight of 406.87 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID51363332
Molecular FormulaC22H19ClN4O2
Molecular Weight406.87 g/mol
Exact Mass406.12
IUPAC Name6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1cc(C)c(C(=O)Cn2nc3ccc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1
InChIInChI=1S/C22H19ClN4O2/c1-13-10-14(2)21(15(3)11-13)19(28)12-26-22(29)27-20(25-26)9-8-18(24-27)16-4-6-17(23)7-5-16/h4-11H,12H2,1-3H3
InChIKeyFAHVDXMQGSVOCC-UHFFFAOYSA-N
XLogP4.02
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 51363332) is 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1cc(C)c(C(=O)Cn2nc3ccc(-c4ccc(Cl)cc4)nn3c2=O)c(C)c1.
What is the InChIKey of 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is FAHVDXMQGSVOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O2/c1-13-10-14(2)21(15(3)11-13)19(28)12-26-22(29)27-20(25-26)9-8-18(24-27)16-4-6-17(23)7-5-16/h4-11H,12H2,1-3H3.
What are the key properties of 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 406.87 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 51363332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).