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

C22H25ClF3N3O2 — CID 68527055

IUPAC2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(CCC)c1cc(C)n2nc(-c3ccc(OC(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C22H25ClF3N3O2/c1-5-7-14(8-6-2)17-11-13(3)29-19(17)21(30)28(4)20(27-29)16-10-9-15(12-18(16)23)31-22(24,25)26/h9-12,14H,5-8H2,1-4H3
InChIKeyMLKKINIHIYEHJG-UHFFFAOYSA-N
MW455.91 g/mol
LogP6.24
Rot. Bonds7

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

2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 68527055) has the molecular formula C22H25ClF3N3O2 and a molecular weight of 455.91 g/mol. Its IUPAC name is 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID68527055
Molecular FormulaC22H25ClF3N3O2
Molecular Weight455.91 g/mol
Exact Mass455.16
IUPAC Name2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCCC(CCC)c1cc(C)n2nc(-c3ccc(OC(F)(F)F)cc3Cl)n(C)c(=O)c12
InChIInChI=1S/C22H25ClF3N3O2/c1-5-7-14(8-6-2)17-11-13(3)29-19(17)21(30)28(4)20(27-29)16-10-9-15(12-18(16)23)31-22(24,25)26/h9-12,14H,5-8H2,1-4H3
InChIKeyMLKKINIHIYEHJG-UHFFFAOYSA-N
XLogP6.24
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.91
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 68527055) is 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCCC(CCC)c1cc(C)n2nc(-c3ccc(OC(F)(F)F)cc3Cl)n(C)c(=O)c12.
What is the InChIKey of 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is MLKKINIHIYEHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O2/c1-5-7-14(8-6-2)17-11-13(3)29-19(17)21(30)28(4)20(27-29)16-10-9-15(12-18(16)23)31-22(24,25)26/h9-12,14H,5-8H2,1-4H3.
What are the key properties of 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 455.91 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(trifluoromethoxy)phenyl]-5-heptan-4-yl-3,7-dimethylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 68527055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).