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

C21H24F3N3O2 — CID 68527600

IUPAC2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3OC)n(C)c(=O)c12
InChIInChI=1S/C21H24F3N3O2/c1-6-13(7-2)16-10-12(3)27-18(16)20(28)26(4)19(25-27)15-9-8-14(21(22,23)24)11-17(15)29-5/h8-11,13H,6-7H2,1-5H3
InChIKeyKHVYFCVHODZVRK-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.94
Rot. Bonds5

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

2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527600) has the molecular formula C21H24F3N3O2 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527600
Molecular FormulaC21H24F3N3O2
Molecular Weight407.44 g/mol
Exact Mass407.18
IUPAC Name2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3OC)n(C)c(=O)c12
InChIInChI=1S/C21H24F3N3O2/c1-6-13(7-2)16-10-12(3)27-18(16)20(28)26(4)19(25-27)15-9-8-14(21(22,23)24)11-17(15)29-5/h8-11,13H,6-7H2,1-5H3
InChIKeyKHVYFCVHODZVRK-UHFFFAOYSA-N
XLogP4.94
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527600) is 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(C(F)(F)F)cc3OC)n(C)c(=O)c12.
What is the InChIKey of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is KHVYFCVHODZVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O2/c1-6-13(7-2)16-10-12(3)27-18(16)20(28)26(4)19(25-27)15-9-8-14(21(22,23)24)11-17(15)29-5/h8-11,13H,6-7H2,1-5H3.
What are the key properties of 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 407.44 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).