2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one

C19H19N5O5 — CID 126855344

About 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one

2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one (PubChem CID 126855344) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one
• PubChem CID: 126855344
• Molecular Formula: C19H19N5O5
• Molecular Weight: 397.39 g/mol
• Exact Mass: 397.14
• IUPAC Name: 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one
• SMILES: Cc1cc(OC2CN(C(=O)C(C)Oc3ccc4c(c3)OCO4)C2)n2ncnc2n1
• InChI: InChI=1S/C19H19N5O5/c1-11-5-17(24-19(22-11)20-9-21-24)29-14-7-23(8-14)18(25)12(2)28-13-3-4-15-16(6-13)27-10-26-15/h3-6,9,12,14H,7-8,10H2,1-2H3
• InChIKey: GSHSMUKNZDRVIU-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 100.31 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.39
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one?

The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one (CID 126855344) is 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one?

The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one is Cc1cc(OC2CN(C(=O)C(C)Oc3ccc4c(c3)OCO4)C2)n2ncnc2n1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one?

The InChIKey is GSHSMUKNZDRVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-11-5-17(24-19(22-11)20-9-21-24)29-14-7-23(8-14)18(25)12(2)28-13-3-4-15-16(6-13)27-10-26-15/h3-6,9,12,14H,7-8,10H2,1-2H3.

What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one?

2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one has a molecular weight of 397.39 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yloxy)-1-[3-[(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxy]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 126855344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).