1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one

C24H31N7O2 — CID 122176111

About 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one (PubChem CID 122176111) has the molecular formula C24H31N7O2 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
• PubChem CID: 122176111
• Molecular Formula: C24H31N7O2
• Molecular Weight: 449.56 g/mol
• Exact Mass: 449.25
• IUPAC Name: 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one
• SMILES: Cc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCOCC5)nn34)CC2)c(C)c1
• InChI: InChI=1S/C24H31N7O2/c1-18-3-4-20(19(2)17-18)28-9-11-30(12-10-28)24(32)8-7-22-26-25-21-5-6-23(27-31(21)22)29-13-15-33-16-14-29/h3-6,17H,7-16H2,1-2H3
• InChIKey: XJJQQZBNFFUNEK-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 79.10 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.56
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one?

The IUPAC name of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one (CID 122176111) is 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one.

What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one?

The canonical SMILES for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one is Cc1ccc(N2CCN(C(=O)CCc3nnc4ccc(N5CCOCC5)nn34)CC2)c(C)c1.

What is the InChIKey of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one?

The InChIKey is XJJQQZBNFFUNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O2/c1-18-3-4-20(19(2)17-18)28-9-11-30(12-10-28)24(32)8-7-22-26-25-21-5-6-23(27-31(21)22)29-13-15-33-16-14-29/h3-6,17H,7-16H2,1-2H3.

What are the key properties of 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one?

1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one has a molecular weight of 449.56 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-(6-morpholin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)propan-1-one is sourced from PubChem (CID 122176111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).