5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

C19H19ClF3N3O — CID 68528470

IUPAC5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C19H19ClF3N3O/c1-5-10(2)14-8-11(3)26-16(14)18(27)25(4)17(24-26)13-7-6-12(9-15(13)20)19(21,22)23/h6-10H,5H2,1-4H3
InChIKeyBUZJCRMONTUGJQ-UHFFFAOYSA-N
MW397.83 g/mol
LogP5.19
Rot. Bonds3

About 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one

5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68528470) has the molecular formula C19H19ClF3N3O and a molecular weight of 397.83 g/mol. Its IUPAC name is 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68528470
Molecular FormulaC19H19ClF3N3O
Molecular Weight397.83 g/mol
Exact Mass397.12
IUPAC Name5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(C)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C19H19ClF3N3O/c1-5-10(2)14-8-11(3)26-16(14)18(27)25(4)17(24-26)13-7-6-12(9-15(13)20)19(21,22)23/h6-10H,5H2,1-4H3
InChIKeyBUZJCRMONTUGJQ-UHFFFAOYSA-N
XLogP5.19
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.83
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68528470) is 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(C)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is BUZJCRMONTUGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF3N3O/c1-5-10(2)14-8-11(3)26-16(14)18(27)25(4)17(24-26)13-7-6-12(9-15(13)20)19(21,22)23/h6-10H,5H2,1-4H3.
What are the key properties of 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 397.83 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68528470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).