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

C12H8F3N5O2 — CID 175683817

IUPAC3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O
InChIInChI=1S/C12H8F3N5O2/c1-6-5-8(21)20(10(6)22)17-9-7-3-2-4-19(7)18-11(16-9)12(13,14)15/h2-5H,1H3,(H,16,17,18)
InChIKeyZSAFLCUXEUWJBX-UHFFFAOYSA-N
MW311.22 g/mol
LogP1.39
Rot. Bonds2

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

3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione (PubChem CID 175683817) has the molecular formula C12H8F3N5O2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione.

Molecular Properties

Compound Name3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione
PubChem CID175683817
Molecular FormulaC12H8F3N5O2
Molecular Weight311.22 g/mol
Exact Mass311.06
IUPAC Name3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione
SMILESCC1=CC(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O
InChIInChI=1S/C12H8F3N5O2/c1-6-5-8(21)20(10(6)22)17-9-7-3-2-4-19(7)18-11(16-9)12(13,14)15/h2-5H,1H3,(H,16,17,18)
InChIKeyZSAFLCUXEUWJBX-UHFFFAOYSA-N
XLogP1.39
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 51.39
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-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
The IUPAC name of 3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione (CID 175683817) is 3-methyl-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-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
The canonical SMILES for 3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione is CC1=CC(=O)N(Nc2nc(C(F)(F)F)nn3cccc23)C1=O.
What is the InChIKey of 3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
The InChIKey is ZSAFLCUXEUWJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N5O2/c1-6-5-8(21)20(10(6)22)17-9-7-3-2-4-19(7)18-11(16-9)12(13,14)15/h2-5H,1H3,(H,16,17,18).
What are the key properties of 3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione?
3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione has a molecular weight of 311.22 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[2-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]pyrrole-2,5-dione is sourced from PubChem (CID 175683817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).