5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

C11H12F3N3S — CID 167192451

IUPAC5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESFC(F)(F)c1cnc2c(c1)SCC1CNCCN21
InChIInChI=1S/C11H12F3N3S/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9/h3-4,8,15H,1-2,5-6H2
InChIKeyKCJJNMFMCDDELV-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.98
Rot. Bonds

About 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene

5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (PubChem CID 167192451) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
PubChem CID167192451
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
SMILESFC(F)(F)c1cnc2c(c1)SCC1CNCCN21
InChIInChI=1S/C11H12F3N3S/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9/h3-4,8,15H,1-2,5-6H2
InChIKeyKCJJNMFMCDDELV-UHFFFAOYSA-N
XLogP1.98
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene 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

5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447
5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
CID 167173548
2-piperazin-1-yl-5-(trifluoromethyl)pyridin-3-amine
CID 83778730
2-piperazin-1-yl-5-(trifluoromethyl)pyridine-3-carbonitrile
CID 175475719
1-[[(10R)-9-oxo-5-(trifluoromethyl)-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-8-yl]methyl]cyclopropane-1-carbonitrile
CID 166082615
1-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]piperazine;hydrochloride
CID 166485525
2-[(2S)-2-methylpiperazin-1-yl]-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 167442340
2-(2-methylpiperazin-1-yl)-5-(trifluoromethyl)pyrimidine;hydrochloride
CID 175390349
1-[5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173429
1-[(11R)-5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172787
(2R)-2-propan-2-yl-1-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 96947194
2,3-difluoro-5-(trifluoromethyl)pyridine;1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazine;piperazine
CID 159468472

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The IUPAC name of 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene (CID 167192451) is 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene.
What is the SMILES notation for 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The canonical SMILES for 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is FC(F)(F)c1cnc2c(c1)SCC1CNCCN21.
What is the InChIKey of 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
The InChIKey is KCJJNMFMCDDELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c12-11(13,14)7-3-9-10(16-4-7)17-2-1-15-5-8(17)6-18-9/h3-4,8,15H,1-2,5-6H2.
What are the key properties of 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene?
5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene has a molecular weight of 275.30 g/mol, XLogP of 1.98, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)-8-thia-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene is sourced from PubChem (CID 167192451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).