11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C17H11F3N4OS — CID 998872

IUPAC11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C17H11F3N4OS/c1-8-6-9(2)21-15-12(8)13-14(26-15)16(25)24(23-22-13)11-5-3-4-10(7-11)17(18,19)20/h3-7H,1-2H3
InChIKeyVMRJSANYBVRCGA-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.03
Rot. Bonds1

About 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 998872) has the molecular formula C17H11F3N4OS and a molecular weight of 376.36 g/mol. Its IUPAC name is 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID998872
Molecular FormulaC17H11F3N4OS
Molecular Weight376.36 g/mol
Exact Mass376.06
IUPAC Name11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12
InChIInChI=1S/C17H11F3N4OS/c1-8-6-9(2)21-15-12(8)13-14(26-15)16(25)24(23-22-13)11-5-3-4-10(7-11)17(18,19)20/h3-7H,1-2H3
InChIKeyVMRJSANYBVRCGA-UHFFFAOYSA-N
XLogP4.03
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[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 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 998872) is 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12.
What is the InChIKey of 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is VMRJSANYBVRCGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N4OS/c1-8-6-9(2)21-15-12(8)13-14(26-15)16(25)24(23-22-13)11-5-3-4-10(7-11)17(18,19)20/h3-7H,1-2H3.
What are the key properties of 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 376.36 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5-[3-(trifluoromethyl)phenyl]-8-thia-3,4,5,10-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 998872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).