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3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C23H30N8O — CID 126457851

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5)CC4)n3n2)CC1
InChIInChI=1S/C23H30N8O/c1-27-11-13-29(14-12-27)22-8-7-20-24-25-21(31(20)26-22)9-10-23(32)30-17-15-28(16-18-30)19-5-3-2-4-6-19/h2-8H,9-18H2,1H3
InChIKeyWLKXFOOVQKEMNH-UHFFFAOYSA-N
MW434.55 g/mol
LogP1.16
Rot. Bonds5

About 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 126457851) has the molecular formula C23H30N8O and a molecular weight of 434.55 g/mol. Its IUPAC name is 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID126457851
Molecular FormulaC23H30N8O
Molecular Weight434.55 g/mol
Exact Mass434.25
IUPAC Name3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCN1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5)CC4)n3n2)CC1
InChIInChI=1S/C23H30N8O/c1-27-11-13-29(14-12-27)22-8-7-20-24-25-21(31(20)26-22)9-10-23(32)30-17-15-28(16-18-30)19-5-3-2-4-6-19/h2-8H,9-18H2,1H3
InChIKeyWLKXFOOVQKEMNH-UHFFFAOYSA-N
XLogP1.16
TPSA73.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 126457851) is 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is CN1CCN(c2ccc3nnc(CCC(=O)N4CCN(c5ccccc5)CC4)n3n2)CC1.
What is the InChIKey of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is WLKXFOOVQKEMNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O/c1-27-11-13-29(14-12-27)22-8-7-20-24-25-21(31(20)26-22)9-10-23(32)30-17-15-28(16-18-30)19-5-3-2-4-6-19/h2-8H,9-18H2,1H3.
What are the key properties of 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 434.55 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 126457851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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