3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one

C19H29N7O — CID 126922967

About 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one

3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one (PubChem CID 126922967) has the molecular formula C19H29N7O and a molecular weight of 371.49 g/mol. Its IUPAC name is 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one.

Molecular Properties

• Compound Name: 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one
• PubChem CID: 126922967
• Molecular Formula: C19H29N7O
• Molecular Weight: 371.49 g/mol
• Exact Mass: 371.24
• IUPAC Name: 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one
• SMILES: CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)C1CCCCNC1=O
• InChI: InChI=1S/C19H29N7O/c1-19(2,3)18-22-21-15-8-9-16(23-26(15)18)25-11-13(12-25)24(4)14-7-5-6-10-20-17(14)27/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,20,27)
• InChIKey: VHBUYRIHWCIXQG-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.49
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one?

The IUPAC name of 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one (CID 126922967) is 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one.

What is the SMILES notation for 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one?

The canonical SMILES for 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one is CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)C1CCCCNC1=O.

What is the InChIKey of 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one?

The InChIKey is VHBUYRIHWCIXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O/c1-19(2,3)18-22-21-15-8-9-16(23-26(15)18)25-11-13(12-25)24(4)14-7-5-6-10-20-17(14)27/h8-9,13-14H,5-7,10-12H2,1-4H3,(H,20,27).

What are the key properties of 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one?

3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one has a molecular weight of 371.49 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(3-tert-butyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)azetidin-3-yl]-methylamino]azepan-2-one is sourced from PubChem (CID 126922967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).