11-pyridin-4-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

C15H7F3N4O2S — CID 1005422

IUPAC11-pyridin-4-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
SMILESO=c1[nH]c(=O)c2sc3nc(-c4ccncc4)cc(C(F)(F)F)c3c2[nH]1
InChIInChI=1S/C15H7F3N4O2S/c16-15(17,18)7-5-8(6-1-3-19-4-2-6)20-13-9(7)10-11(25-13)12(23)22-14(24)21-10/h1-5H,(H2,21,22,23,24)
InChIKeyVCIUQYHUODFWAR-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.91
Rot. Bonds1

About 11-pyridin-4-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-pyridin-4-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 1005422) has the molecular formula C15H7F3N4O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is 11-pyridin-4-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-pyridin-4-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 CID1005422
Molecular FormulaC15H7F3N4O2S
Molecular Weight364.31 g/mol
Exact Mass364.02
IUPAC Name11-pyridin-4-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
SMILESO=c1[nH]c(=O)c2sc3nc(-c4ccncc4)cc(C(F)(F)F)c3c2[nH]1
InChIInChI=1S/C15H7F3N4O2S/c16-15(17,18)7-5-8(6-1-3-19-4-2-6)20-13-9(7)10-11(25-13)12(23)22-14(24)21-10/h1-5H,(H2,21,22,23,24)
InChIKeyVCIUQYHUODFWAR-UHFFFAOYSA-N
XLogP2.91
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11-pyridin-4-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-pyridin-4-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 1005422) is 11-pyridin-4-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-pyridin-4-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-pyridin-4-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 O=c1[nH]c(=O)c2sc3nc(-c4ccncc4)cc(C(F)(F)F)c3c2[nH]1.
What is the InChIKey of 11-pyridin-4-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 VCIUQYHUODFWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N4O2S/c16-15(17,18)7-5-8(6-1-3-19-4-2-6)20-13-9(7)10-11(25-13)12(23)22-14(24)21-10/h1-5H,(H2,21,22,23,24).
What are the key properties of 11-pyridin-4-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-pyridin-4-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 364.31 g/mol, XLogP of 2.91, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-pyridin-4-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 1005422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).