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

C11H6F3N3O2S — CID 135402525

IUPAC4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione
SMILESCc1cc2c([nH]c(=O)c3c(=O)[nH]c(C(F)(F)F)nc32)s1
InChIInChI=1S/C11H6F3N3O2S/c1-3-2-4-6-5(7(18)16-9(4)20-3)8(19)17-10(15-6)11(12,13)14/h2H,1H3,(H,16,18)(H,15,17,19)
InChIKeyPWUGIHJFWJJLJF-UHFFFAOYSA-N
MW301.25 g/mol
LogP2.15
Rot. Bonds

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

4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione (PubChem CID 135402525) has the molecular formula C11H6F3N3O2S and a molecular weight of 301.25 g/mol. Its IUPAC name is 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione.

Molecular Properties

Compound Name4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione
PubChem CID135402525
Molecular FormulaC11H6F3N3O2S
Molecular Weight301.25 g/mol
Exact Mass301.01
IUPAC Name4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione
SMILESCc1cc2c([nH]c(=O)c3c(=O)[nH]c(C(F)(F)F)nc32)s1
InChIInChI=1S/C11H6F3N3O2S/c1-3-2-4-6-5(7(18)16-9(4)20-3)8(19)17-10(15-6)11(12,13)14/h2H,1H3,(H,16,18)(H,15,17,19)
InChIKeyPWUGIHJFWJJLJF-UHFFFAOYSA-N
XLogP2.15
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione?
The IUPAC name of 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione (CID 135402525) is 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione.
What is the SMILES notation for 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione?
The canonical SMILES for 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione is Cc1cc2c([nH]c(=O)c3c(=O)[nH]c(C(F)(F)F)nc32)s1.
What is the InChIKey of 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione?
The InChIKey is PWUGIHJFWJJLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F3N3O2S/c1-3-2-4-6-5(7(18)16-9(4)20-3)8(19)17-10(15-6)11(12,13)14/h2H,1H3,(H,16,18)(H,15,17,19).
What are the key properties of 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione?
4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione has a molecular weight of 301.25 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(trifluoromethyl)-5-thia-7,11,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,12-tetraene-8,10-dione is sourced from PubChem (CID 135402525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).