N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

C21H27N7O — CID 46344919

About N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide

N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (PubChem CID 46344919) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• PubChem CID: 46344919
• Molecular Formula: C21H27N7O
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.23
• IUPAC Name: N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide
• SMILES: CCc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1
• InChI: InChI=1S/C21H27N7O/c1-3-16-4-6-17(7-5-16)22-21(29)11-10-19-24-23-18-8-9-20(25-28(18)19)27-14-12-26(2)13-15-27/h4-9H,3,10-15H2,1-2H3,(H,22,29)
• InChIKey: QQEHNDDZWHYCDH-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.50
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The IUPAC name of N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide (CID 46344919) is N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide.

What is the SMILES notation for N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The canonical SMILES for N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is CCc1ccc(NC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn23)cc1.

What is the InChIKey of N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

The InChIKey is QQEHNDDZWHYCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O/c1-3-16-4-6-17(7-5-16)22-21(29)11-10-19-24-23-18-8-9-20(25-28(18)19)27-14-12-26(2)13-15-27/h4-9H,3,10-15H2,1-2H3,(H,22,29).

What are the key properties of N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide?

N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide has a molecular weight of 393.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]propanamide is sourced from PubChem (CID 46344919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).