5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C12H12ClF2N3O — CID 118445951

IUPAC5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(C2CCC2)n1CC(F)F
InChIInChI=1S/C12H12ClF2N3O/c13-8-4-5-18-10(8)12(19)17(6-9(14)15)11(16-18)7-2-1-3-7/h4-5,7,9H,1-3,6H2
InChIKeyIZOIPNGLOUGEGR-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.68
Rot. Bonds3

About 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445951) has the molecular formula C12H12ClF2N3O and a molecular weight of 287.70 g/mol. Its IUPAC name is 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445951
Molecular FormulaC12H12ClF2N3O
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(C2CCC2)n1CC(F)F
InChIInChI=1S/C12H12ClF2N3O/c13-8-4-5-18-10(8)12(19)17(6-9(14)15)11(16-18)7-2-1-3-7/h4-5,7,9H,1-3,6H2
InChIKeyIZOIPNGLOUGEGR-UHFFFAOYSA-N
XLogP2.68
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445951) is 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc(C2CCC2)n1CC(F)F.
What is the InChIKey of 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is IZOIPNGLOUGEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3O/c13-8-4-5-18-10(8)12(19)17(6-9(14)15)11(16-18)7-2-1-3-7/h4-5,7,9H,1-3,6H2.
What are the key properties of 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 287.70 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).