3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

C20H22F3N3O — CID 68527201

IUPAC3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccccc3C(F)(F)F)n(C)c(=O)c12
InChIInChI=1S/C20H22F3N3O/c1-5-13(6-2)15-11-12(3)26-17(15)19(27)25(4)18(24-26)14-9-7-8-10-16(14)20(21,22)23/h7-11,13H,5-6H2,1-4H3
InChIKeyXWYQDKPTVOCYHV-UHFFFAOYSA-N
MW377.41 g/mol
LogP4.93
Rot. Bonds4

About 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527201) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527201
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccccc3C(F)(F)F)n(C)c(=O)c12
InChIInChI=1S/C20H22F3N3O/c1-5-13(6-2)15-11-12(3)26-17(15)19(27)25(4)18(24-26)14-9-7-8-10-16(14)20(21,22)23/h7-11,13H,5-6H2,1-4H3
InChIKeyXWYQDKPTVOCYHV-UHFFFAOYSA-N
XLogP4.93
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527201) is 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccccc3C(F)(F)F)n(C)c(=O)c12.
What is the InChIKey of 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is XWYQDKPTVOCYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-5-13(6-2)15-11-12(3)26-17(15)19(27)25(4)18(24-26)14-9-7-8-10-16(14)20(21,22)23/h7-11,13H,5-6H2,1-4H3.
What are the key properties of 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one?
3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 377.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-pentan-3-yl-2-[2-(trifluoromethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).