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

C21H24F3N3OS — CID 68529118

IUPAC3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(SC)cc3C(F)(F)F)n(C)c(=O)c12
InChIInChI=1S/C21H24F3N3OS/c1-6-13(7-2)16-10-12(3)27-18(16)20(28)26(4)19(25-27)15-9-8-14(29-5)11-17(15)21(22,23)24/h8-11,13H,6-7H2,1-5H3
InChIKeyUNJKEXZJGDWAKY-UHFFFAOYSA-N
MW423.50 g/mol
LogP5.65
Rot. Bonds5

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

3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68529118) has the molecular formula C21H24F3N3OS and a molecular weight of 423.50 g/mol. Its IUPAC name is 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68529118
Molecular FormulaC21H24F3N3OS
Molecular Weight423.50 g/mol
Exact Mass423.16
IUPAC Name3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(SC)cc3C(F)(F)F)n(C)c(=O)c12
InChIInChI=1S/C21H24F3N3OS/c1-6-13(7-2)16-10-12(3)27-18(16)20(28)26(4)19(25-27)15-9-8-14(29-5)11-17(15)21(22,23)24/h8-11,13H,6-7H2,1-5H3
InChIKeyUNJKEXZJGDWAKY-UHFFFAOYSA-N
XLogP5.65
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.50
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68529118) is 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(SC)cc3C(F)(F)F)n(C)c(=O)c12.
What is the InChIKey of 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UNJKEXZJGDWAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3OS/c1-6-13(7-2)16-10-12(3)27-18(16)20(28)26(4)19(25-27)15-9-8-14(29-5)11-17(15)21(22,23)24/h8-11,13H,6-7H2,1-5H3.
What are the key properties of 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 423.50 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-2-[4-methylsulfanyl-2-(trifluoromethyl)phenyl]-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68529118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).