3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione

C13H10F3N5O2 — CID 177168069

IUPAC3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O
InChIInChI=1S/C13H10F3N5O2/c1-6-7(2)11(23)21(10(6)22)18-9-8-4-3-5-20(8)19-12(17-9)13(14,15)16/h3-5H,1-2H3,(H,17,18,19)
InChIKeyGNLJGALNWMOEKJ-UHFFFAOYSA-N
MW325.25 g/mol
LogP1.78
Rot. Bonds2

About 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione

3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 177168069) has the molecular formula C13H10F3N5O2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione
PubChem CID177168069
Molecular FormulaC13H10F3N5O2
Molecular Weight325.25 g/mol
Exact Mass325.08
IUPAC Name3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione
SMILESCC1=C(C)C(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O
InChIInChI=1S/C13H10F3N5O2/c1-6-7(2)11(23)21(10(6)22)18-9-8-4-3-5-20(8)19-12(17-9)13(14,15)16/h3-5H,1-2H3,(H,17,18,19)
InChIKeyGNLJGALNWMOEKJ-UHFFFAOYSA-N
XLogP1.78
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
The IUPAC name of 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione (CID 177168069) is 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione.
What is the SMILES notation for 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
The canonical SMILES for 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione is CC1=C(C)C(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O.
What is the InChIKey of 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
The InChIKey is GNLJGALNWMOEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O2/c1-6-7(2)11(23)21(10(6)22)18-9-8-4-3-5-20(8)19-12(17-9)13(14,15)16/h3-5H,1-2H3,(H,17,18,19).
What are the key properties of 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 325.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 177168069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).