13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C14H6F3N3O2S — CID 135646612

IUPAC13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]cnc2c1sc1nc(C(F)(F)F)cc(-c3ccco3)c12
InChIInChI=1S/C14H6F3N3O2S/c15-14(16,17)8-4-6(7-2-1-3-22-7)9-10-11(23-13(9)20-8)12(21)19-5-18-10/h1-5H,(H,18,19,21)
InChIKeyHXMIJXIJDFPALA-UHFFFAOYSA-N
MW337.28 g/mol
LogP3.81
Rot. Bonds1

About 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135646612) has the molecular formula C14H6F3N3O2S and a molecular weight of 337.28 g/mol. Its IUPAC name is 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135646612
Molecular FormulaC14H6F3N3O2S
Molecular Weight337.28 g/mol
Exact Mass337.01
IUPAC Name13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1[nH]cnc2c1sc1nc(C(F)(F)F)cc(-c3ccco3)c12
InChIInChI=1S/C14H6F3N3O2S/c15-14(16,17)8-4-6(7-2-1-3-22-7)9-10-11(23-13(9)20-8)12(21)19-5-18-10/h1-5H,(H,18,19,21)
InChIKeyHXMIJXIJDFPALA-UHFFFAOYSA-N
XLogP3.81
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135646612) is 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1[nH]cnc2c1sc1nc(C(F)(F)F)cc(-c3ccco3)c12.
What is the InChIKey of 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is HXMIJXIJDFPALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F3N3O2S/c15-14(16,17)8-4-6(7-2-1-3-22-7)9-10-11(23-13(9)20-8)12(21)19-5-18-10/h1-5H,(H,18,19,21).
What are the key properties of 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 337.28 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135646612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).