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

C20H21ClF3N3O — CID 68527659

IUPAC2-[2-chloro-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)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C20H21ClF3N3O/c1-5-12(6-2)15-9-11(3)27-17(15)19(28)26(4)18(25-27)14-8-7-13(10-16(14)21)20(22,23)24/h7-10,12H,5-6H2,1-4H3
InChIKeyAAGCWSZKNFVRGD-UHFFFAOYSA-N
MW411.86 g/mol
LogP5.58
Rot. Bonds4

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

2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527659) has the molecular formula C20H21ClF3N3O and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527659
Molecular FormulaC20H21ClF3N3O
Molecular Weight411.86 g/mol
Exact Mass411.13
IUPAC Name2-[2-chloro-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)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C20H21ClF3N3O/c1-5-12(6-2)15-9-11(3)27-17(15)19(28)26(4)18(25-27)14-8-7-13(10-16(14)21)20(22,23)24/h7-10,12H,5-6H2,1-4H3
InChIKeyAAGCWSZKNFVRGD-UHFFFAOYSA-N
XLogP5.58
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.86
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-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-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527659) is 2-[2-chloro-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-chloro-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-chloro-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)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AAGCWSZKNFVRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O/c1-5-12(6-2)15-9-11(3)27-17(15)19(28)26(4)18(25-27)14-8-7-13(10-16(14)21)20(22,23)24/h7-10,12H,5-6H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 411.86 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethyl)phenyl]-3,7-dimethyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).