5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one

C18H19F3N8O2 — CID 157046458

IUPAC5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one
SMILESCCOC1CN(c2cnn(Cc3c(-c4ncc(C(F)(F)F)cn4)nnn3C)c(=O)c2)C1
InChIInChI=1S/C18H19F3N8O2/c1-3-31-13-8-28(9-13)12-4-15(30)29(24-7-12)10-14-16(25-26-27(14)2)17-22-5-11(6-23-17)18(19,20)21/h4-7,13H,3,8-10H2,1-2H3
InChIKeyFXEBLNITQHCQSZ-UHFFFAOYSA-N
MW436.40 g/mol
LogP1.12
Rot. Bonds6

About 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one

5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one (PubChem CID 157046458) has the molecular formula C18H19F3N8O2 and a molecular weight of 436.40 g/mol. Its IUPAC name is 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one
PubChem CID157046458
Molecular FormulaC18H19F3N8O2
Molecular Weight436.40 g/mol
Exact Mass436.16
IUPAC Name5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one
SMILESCCOC1CN(c2cnn(Cc3c(-c4ncc(C(F)(F)F)cn4)nnn3C)c(=O)c2)C1
InChIInChI=1S/C18H19F3N8O2/c1-3-31-13-8-28(9-13)12-4-15(30)29(24-7-12)10-14-16(25-26-27(14)2)17-22-5-11(6-23-17)18(19,20)21/h4-7,13H,3,8-10H2,1-2H3
InChIKeyFXEBLNITQHCQSZ-UHFFFAOYSA-N
XLogP1.12
TPSA103.85 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one?
The IUPAC name of 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one (CID 157046458) is 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one?
The canonical SMILES for 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one is CCOC1CN(c2cnn(Cc3c(-c4ncc(C(F)(F)F)cn4)nnn3C)c(=O)c2)C1.
What is the InChIKey of 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one?
The InChIKey is FXEBLNITQHCQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N8O2/c1-3-31-13-8-28(9-13)12-4-15(30)29(24-7-12)10-14-16(25-26-27(14)2)17-22-5-11(6-23-17)18(19,20)21/h4-7,13H,3,8-10H2,1-2H3.
What are the key properties of 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one?
5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one has a molecular weight of 436.40 g/mol, XLogP of 1.12, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxyazetidin-1-yl)-2-[[3-methyl-5-[5-(trifluoromethyl)pyrimidin-2-yl]triazol-4-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 157046458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).