1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

C24H25N7O2S — CID 26356836

About 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (PubChem CID 26356836) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
• PubChem CID: 26356836
• Molecular Formula: C24H25N7O2S
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.18
• IUPAC Name: 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
• SMILES: COc1cccc(CN2CCN(C(=O)CSc3ccc4nnc(-c5cccnc5)n4n3)CC2)c1
• InChI: InChI=1S/C24H25N7O2S/c1-33-20-6-2-4-18(14-20)16-29-10-12-30(13-11-29)23(32)17-34-22-8-7-21-26-27-24(31(21)28-22)19-5-3-9-25-15-19/h2-9,14-15H,10-13,16-17H2,1H3
• InChIKey: NFZHRYLSXUHCND-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 88.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The IUPAC name of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone (CID 26356836) is 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is COc1cccc(CN2CCN(C(=O)CSc3ccc4nnc(-c5cccnc5)n4n3)CC2)c1.

What is the InChIKey of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

The InChIKey is NFZHRYLSXUHCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-33-20-6-2-4-18(14-20)16-29-10-12-30(13-11-29)23(32)17-34-22-8-7-21-26-27-24(31(21)28-22)19-5-3-9-25-15-19/h2-9,14-15H,10-13,16-17H2,1H3.

What are the key properties of 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone?

1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone has a molecular weight of 475.58 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone is sourced from PubChem (CID 26356836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).