11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C14H12F3N3OS — CID 135407581

IUPAC11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCC(C)(C)c1cc(C(F)(F)F)c2c(n1)sc1c(=O)[nH]cnc12
InChIInChI=1S/C14H12F3N3OS/c1-13(2,3)7-4-6(14(15,16)17)8-9-10(22-12(8)20-7)11(21)19-5-18-9/h4-5H,1-3H3,(H,18,19,21)
InChIKeyWYAJCCNZVKKLHX-UHFFFAOYSA-N
MW327.33 g/mol
LogP3.85
Rot. Bonds

About 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 135407581) has the molecular formula C14H12F3N3OS and a molecular weight of 327.33 g/mol. Its IUPAC name is 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID135407581
Molecular FormulaC14H12F3N3OS
Molecular Weight327.33 g/mol
Exact Mass327.07
IUPAC Name11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESCC(C)(C)c1cc(C(F)(F)F)c2c(n1)sc1c(=O)[nH]cnc12
InChIInChI=1S/C14H12F3N3OS/c1-13(2,3)7-4-6(14(15,16)17)8-9-10(22-12(8)20-7)11(21)19-5-18-9/h4-5H,1-3H3,(H,18,19,21)
InChIKeyWYAJCCNZVKKLHX-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-(furan-2-yl)-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135646612
7-propan-2-yl-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),14-pentaen-12-one
CID 135416680
11-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135453712
11-(4-methoxyphenyl)-13-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 135654311
4,4-dimethyl-8-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 135547750
2-tert-butyl-5-iodo-4-(trifluoromethyl)pyridine
CID 121384489
11-propan-2-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 42578402
7-bromo-8-fluoro-6-(trifluoromethyl)-3H-quinazolin-4-one
CID 164904644
3-methyl-6-oxa-11-thia-3,9,14,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-1,7,9,12(17),15-pentaen-13-one
CID 143431612
5,7-ditert-butyl-[1,3]thiazolo[5,4-b]pyridine
CID 159647449
4-(butylamino)-11-methyl-13-(trifluoromethyl)-5,16-dithia-3,8,14-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2(6),3,10(15),11,13-hexaen-7-one
CID 19615499
2-tert-butyl-5-thiophen-3-yl-4-(trifluoromethyl)pyridine
CID 121384457

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 135407581) is 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is CC(C)(C)c1cc(C(F)(F)F)c2c(n1)sc1c(=O)[nH]cnc12.
What is the InChIKey of 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is WYAJCCNZVKKLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3OS/c1-13(2,3)7-4-6(14(15,16)17)8-9-10(22-12(8)20-7)11(21)19-5-18-9/h4-5H,1-3H3,(H,18,19,21).
What are the key properties of 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 327.33 g/mol, XLogP of 3.85, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 135407581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).