11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

C13H10F3N3O2S — CID 42578402

IUPAC11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCC(C)c1cc(C(F)(F)F)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C13H10F3N3O2S/c1-4(2)6-3-5(13(14,15)16)7-8-9(22-11(7)17-6)10(20)19-12(21)18-8/h3-4H,1-2H3,(H2,18,19,20,21)
InChIKeyRUMAMBPNWLPBET-UHFFFAOYSA-N
MW329.30 g/mol
LogP2.97
Rot. Bonds1

About 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione

11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (PubChem CID 42578402) has the molecular formula C13H10F3N3O2S and a molecular weight of 329.30 g/mol. Its IUPAC name is 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.

Molecular Properties

Compound Name11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
PubChem CID42578402
Molecular FormulaC13H10F3N3O2S
Molecular Weight329.30 g/mol
Exact Mass329.04
IUPAC Name11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
SMILESCC(C)c1cc(C(F)(F)F)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12
InChIInChI=1S/C13H10F3N3O2S/c1-4(2)6-3-5(13(14,15)16)7-8-9(22-11(7)17-6)10(20)19-12(21)18-8/h3-4H,1-2H3,(H2,18,19,20,21)
InChIKeyRUMAMBPNWLPBET-UHFFFAOYSA-N
XLogP2.97
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The IUPAC name of 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione (CID 42578402) is 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione.
What is the SMILES notation for 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The canonical SMILES for 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is CC(C)c1cc(C(F)(F)F)c2c(n1)sc1c(=O)[nH]c(=O)[nH]c12.
What is the InChIKey of 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
The InChIKey is RUMAMBPNWLPBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2S/c1-4(2)6-3-5(13(14,15)16)7-8-9(22-11(7)17-6)10(20)19-12(21)18-8/h3-4H,1-2H3,(H2,18,19,20,21).
What are the key properties of 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione?
11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione has a molecular weight of 329.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione is sourced from PubChem (CID 42578402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).