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

C22H26F3N5O3 — CID 78146998

IUPAC7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC(C1NC(=O)c2cnc(C3CCOCC3)n2N1)N1CC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C22H26F3N5O3/c1-13(29-11-16(12-29)14-2-4-17(5-3-14)33-22(23,24)25)19-27-21(31)18-10-26-20(30(18)28-19)15-6-8-32-9-7-15/h2-5,10,13,15-16,19,28H,6-9,11-12H2,1H3,(H,27,31)
InChIKeyOPAIBJWOCZAFAB-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.78
Rot. Bonds5

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

7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (PubChem CID 78146998) has the molecular formula C22H26F3N5O3 and a molecular weight of 465.48 g/mol. Its IUPAC name is 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
PubChem CID78146998
Molecular FormulaC22H26F3N5O3
Molecular Weight465.48 g/mol
Exact Mass465.20
IUPAC Name7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one
SMILESCC(C1NC(=O)c2cnc(C3CCOCC3)n2N1)N1CC(c2ccc(OC(F)(F)F)cc2)C1
InChIInChI=1S/C22H26F3N5O3/c1-13(29-11-16(12-29)14-2-4-17(5-3-14)33-22(23,24)25)19-27-21(31)18-10-26-20(30(18)28-19)15-6-8-32-9-7-15/h2-5,10,13,15-16,19,28H,6-9,11-12H2,1H3,(H,27,31)
InChIKeyOPAIBJWOCZAFAB-UHFFFAOYSA-N
XLogP2.78
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The IUPAC name of 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one (CID 78146998) is 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-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-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is CC(C1NC(=O)c2cnc(C3CCOCC3)n2N1)N1CC(c2ccc(OC(F)(F)F)cc2)C1.
What is the InChIKey of 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
The InChIKey is OPAIBJWOCZAFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N5O3/c1-13(29-11-16(12-29)14-2-4-17(5-3-14)33-22(23,24)25)19-27-21(31)18-10-26-20(30(18)28-19)15-6-8-32-9-7-15/h2-5,10,13,15-16,19,28H,6-9,11-12H2,1H3,(H,27,31).
What are the key properties of 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one?
7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one has a molecular weight of 465.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(oxan-4-yl)-2-[1-[3-[4-(trifluoromethoxy)phenyl]azetidin-1-yl]ethyl]-2,3-dihydro-1H-imidazo[5,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 78146998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).