1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol

C18H28N6O3S — CID 126910370

About 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol

1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol (PubChem CID 126910370) has the molecular formula C18H28N6O3S and a molecular weight of 408.53 g/mol. Its IUPAC name is 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol.

Molecular Properties

• Compound Name: 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol
• PubChem CID: 126910370
• Molecular Formula: C18H28N6O3S
• Molecular Weight: 408.53 g/mol
• Exact Mass: 408.19
• IUPAC Name: 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol
• SMILES: Cc1ccc2nnc(C3CCN(CC4(O)CCCN(S(C)(=O)=O)C4)CC3)n2n1
• InChI: InChI=1S/C18H28N6O3S/c1-14-4-5-16-19-20-17(24(16)21-14)15-6-10-22(11-7-15)12-18(25)8-3-9-23(13-18)28(2,26)27/h4-5,15,25H,3,6-13H2,1-2H3
• InChIKey: NYPZVNAOOJIJOX-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.53
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol?

The IUPAC name of 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol (CID 126910370) is 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol.

What is the SMILES notation for 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol?

The canonical SMILES for 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol is Cc1ccc2nnc(C3CCN(CC4(O)CCCN(S(C)(=O)=O)C4)CC3)n2n1.

What is the InChIKey of 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol?

The InChIKey is NYPZVNAOOJIJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3S/c1-14-4-5-16-19-20-17(24(16)21-14)15-6-10-22(11-7-15)12-18(25)8-3-9-23(13-18)28(2,26)27/h4-5,15,25H,3,6-13H2,1-2H3.

What are the key properties of 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol?

1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol has a molecular weight of 408.53 g/mol, XLogP of 0.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methylsulfonyl-3-[[4-(6-methyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)piperidin-1-yl]methyl]piperidin-3-ol is sourced from PubChem (CID 126910370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).