7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C27H22Cl2N4O — CID 59716788

IUPAC7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(-c3ccccc3)nn2c1=O
InChIInChI=1S/C27H22Cl2N4O/c1-17(2)16-32-27(34)33-26(31-32)24(19-10-14-22(29)15-11-19)23(18-8-12-21(28)13-9-18)25(30-33)20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3
InChIKeyWEYRHUCJTMIXDT-UHFFFAOYSA-N
MW489.41 g/mol
LogP6.85
Rot. Bonds5

About 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716788) has the molecular formula C27H22Cl2N4O and a molecular weight of 489.41 g/mol. Its IUPAC name is 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID59716788
Molecular FormulaC27H22Cl2N4O
Molecular Weight489.41 g/mol
Exact Mass488.12
IUPAC Name7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(-c3ccccc3)nn2c1=O
InChIInChI=1S/C27H22Cl2N4O/c1-17(2)16-32-27(34)33-26(31-32)24(19-10-14-22(29)15-11-19)23(18-8-12-21(28)13-9-18)25(30-33)20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3
InChIKeyWEYRHUCJTMIXDT-UHFFFAOYSA-N
XLogP6.85
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.41
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716788) is 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(C)Cn1nc2c(-c3ccc(Cl)cc3)c(-c3ccc(Cl)cc3)c(-c3ccccc3)nn2c1=O.
What is the InChIKey of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is WEYRHUCJTMIXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N4O/c1-17(2)16-32-27(34)33-26(31-32)24(19-10-14-22(29)15-11-19)23(18-8-12-21(28)13-9-18)25(30-33)20-6-4-3-5-7-20/h3-15,17H,16H2,1-2H3.
What are the key properties of 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 489.41 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-bis(4-chlorophenyl)-2-(2-methylpropyl)-6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).