7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

C21H24F3N5O4 — CID 78147516

IUPAC7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(CN2CC(Oc3ccc(OC(F)(F)F)cc3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C21H24F3N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)32-16-10-28(11-16)12-18-26-20(30)17-9-25-19(29(17)27-18)13-5-7-31-8-6-13/h1-4,9,13,16,18,27H,5-8,10-12H2,(H,26,30)
InChIKeyHXSGYNUZMLVPAM-UHFFFAOYSA-N
MW467.45 g/mol
LogP2.05
Rot. Bonds6

About 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one

7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78147516) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78147516
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Name7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESO=C1NC(CN2CC(Oc3ccc(OC(F)(F)F)cc3)C2)Nn2c1cnc2C1CCOCC1
InChIInChI=1S/C21H24F3N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)32-16-10-28(11-16)12-18-26-20(30)17-9-25-19(29(17)27-18)13-5-7-31-8-6-13/h1-4,9,13,16,18,27H,5-8,10-12H2,(H,26,30)
InChIKeyHXSGYNUZMLVPAM-UHFFFAOYSA-N
XLogP2.05
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78147516) is 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is O=C1NC(CN2CC(Oc3ccc(OC(F)(F)F)cc3)C2)Nn2c1cnc2C1CCOCC1.
What is the InChIKey of 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is HXSGYNUZMLVPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c22-21(23,24)33-15-3-1-14(2-4-15)32-16-10-28(11-16)12-18-26-20(30)17-9-25-19(29(17)27-18)13-5-7-31-8-6-13/h1-4,9,13,16,18,27H,5-8,10-12H2,(H,26,30).
What are the key properties of 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 467.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-2-[[3-[4-(trifluoromethoxy)phenoxy]azetidin-1-yl]methyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78147516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).