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

C16H10F3N3O2S — CID 5296673

IUPAC10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)9-3-1-8(2-4-9)10-7-11(23)20-13-12(10)14(24)21-15-22(13)5-6-25-15/h1-6,10H,7H2,(H,20,23)
InChIKeyCJKNYKMUFWZKMH-UHFFFAOYSA-N
MW365.34 g/mol
LogP3.25
Rot. Bonds1

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

10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (PubChem CID 5296673) has the molecular formula C16H10F3N3O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.

Molecular Properties

Compound Name10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
PubChem CID5296673
Molecular FormulaC16H10F3N3O2S
Molecular Weight365.34 g/mol
Exact Mass365.04
IUPAC Name10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)c2c(n3ccsc3nc2=O)N1
InChIInChI=1S/C16H10F3N3O2S/c17-16(18,19)9-3-1-8(2-4-9)10-7-11(23)20-13-12(10)14(24)21-15-22(13)5-6-25-15/h1-6,10H,7H2,(H,20,23)
InChIKeyCJKNYKMUFWZKMH-UHFFFAOYSA-N
XLogP3.25
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The IUPAC name of 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (CID 5296673) is 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.
What is the SMILES notation for 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The canonical SMILES for 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is O=C1CC(c2ccc(C(F)(F)F)cc2)c2c(n3ccsc3nc2=O)N1.
What is the InChIKey of 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The InChIKey is CJKNYKMUFWZKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3N3O2S/c17-16(18,19)9-3-1-8(2-4-9)10-7-11(23)20-13-12(10)14(24)21-15-22(13)5-6-25-15/h1-6,10H,7H2,(H,20,23).
What are the key properties of 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione has a molecular weight of 365.34 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(trifluoromethyl)phenyl]-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is sourced from PubChem (CID 5296673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).