2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C20H24FN3O — CID 68529082

IUPAC2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(F)cc3C)n(C)c(=O)c12
InChIInChI=1S/C20H24FN3O/c1-6-14(7-2)17-11-13(4)24-18(17)20(25)23(5)19(22-24)16-9-8-15(21)10-12(16)3/h8-11,14H,6-7H2,1-5H3
InChIKeyGYBOYLYMHDHUGJ-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.36
Rot. Bonds4

About 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68529082) has the molecular formula C20H24FN3O and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68529082
Molecular FormulaC20H24FN3O
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(F)cc3C)n(C)c(=O)c12
InChIInChI=1S/C20H24FN3O/c1-6-14(7-2)17-11-13(4)24-18(17)20(25)23(5)19(22-24)16-9-8-15(21)10-12(16)3/h8-11,14H,6-7H2,1-5H3
InChIKeyGYBOYLYMHDHUGJ-UHFFFAOYSA-N
XLogP4.36
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68529082) is 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(F)cc3C)n(C)c(=O)c12.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GYBOYLYMHDHUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O/c1-6-14(7-2)17-11-13(4)24-18(17)20(25)23(5)19(22-24)16-9-8-15(21)10-12(16)3/h8-11,14H,6-7H2,1-5H3.
What are the key properties of 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 341.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68529082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).