(3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C13H11F3N6O2S — CID 58313974

IUPAC(3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NCC(F)(F)F)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C13H11F3N6O2S/c1-25-12-20-9-7(2-6-3-8(23)19-10(6)24)4-18-22(9)11(21-12)17-5-13(14,15)16/h2,4H,3,5H2,1H3,(H,17,20,21)(H,19,23,24)/b6-2+
InChIKeyUPWIBVFHZVNDEU-QHHAFSJGSA-N
MW372.33 g/mol
LogP1.25
Rot. Bonds4

About (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313974) has the molecular formula C13H11F3N6O2S and a molecular weight of 372.33 g/mol. Its IUPAC name is (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313974
Molecular FormulaC13H11F3N6O2S
Molecular Weight372.33 g/mol
Exact Mass372.06
IUPAC Name(3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NCC(F)(F)F)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChIInChI=1S/C13H11F3N6O2S/c1-25-12-20-9-7(2-6-3-8(23)19-10(6)24)4-18-22(9)11(21-12)17-5-13(14,15)16/h2,4H,3,5H2,1H3,(H,17,20,21)(H,19,23,24)/b6-2+
InChIKeyUPWIBVFHZVNDEU-QHHAFSJGSA-N
XLogP1.25
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

CID 58196438
CID 58196438
CID 58196459
CID 58196459
CID 58196492
CID 58196492
CID 58196504
CID 58196504
CID 58196529
CID 58196529
CID 58196551
CID 58196551
CID 58196598
CID 58196598
CID 58196634
CID 58196634
CID 58196638
CID 58196638
CID 58196642
CID 58196642
CID 58196678
CID 58196678
CID 58196794
CID 58196794

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313974) is (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CSc1nc(NCC(F)(F)F)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.
What is the InChIKey of (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is UPWIBVFHZVNDEU-QHHAFSJGSA-N. The full InChI is InChI=1S/C13H11F3N6O2S/c1-25-12-20-9-7(2-6-3-8(23)19-10(6)24)4-18-22(9)11(21-12)17-5-13(14,15)16/h2,4H,3,5H2,1H3,(H,17,20,21)(H,19,23,24)/b6-2+.
What are the key properties of (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 372.33 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[2-methylsulfanyl-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).