13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C18H13F3N4OS — CID 11560185

IUPAC13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIInChI=1S/C18H13F3N4OS/c1-24(2)12-7-8-22-16-13(12)14-15(27-16)17(26)25(9-23-14)11-5-3-10(4-6-11)18(19,20)21/h3-9H,1-2H3
InChIKeyBHDZUAZIRRYQON-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.08
Rot. Bonds2

About 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 11560185) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID11560185
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIInChI=1S/C18H13F3N4OS/c1-24(2)12-7-8-22-16-13(12)14-15(27-16)17(26)25(9-23-14)11-5-3-10(4-6-11)18(19,20)21/h3-9H,1-2H3
InChIKeyBHDZUAZIRRYQON-UHFFFAOYSA-N
XLogP4.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 11560185) is 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is CN(C)c1ccnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12.
What is the InChIKey of 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is BHDZUAZIRRYQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c1-24(2)12-7-8-22-16-13(12)14-15(27-16)17(26)25(9-23-14)11-5-3-10(4-6-11)18(19,20)21/h3-9H,1-2H3.
What are the key properties of 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 390.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(dimethylamino)-5-[4-(trifluoromethyl)phenyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 11560185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).