7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene

C13H6F3N5OS — CID 70682838

IUPAC7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
SMILESFC(F)(F)c1ccc(Oc2nc3ccsc3c3nnnn23)cc1
InChIInChI=1S/C13H6F3N5OS/c14-13(15,16)7-1-3-8(4-2-7)22-12-17-9-5-6-23-10(9)11-18-19-20-21(11)12/h1-6H
InChIKeyLTONFFADGSUOAY-UHFFFAOYSA-N
MW337.29 g/mol
LogP3.55
Rot. Bonds2

About 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene

7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene (PubChem CID 70682838) has the molecular formula C13H6F3N5OS and a molecular weight of 337.29 g/mol. Its IUPAC name is 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene.

Molecular Properties

Compound Name7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
PubChem CID70682838
Molecular FormulaC13H6F3N5OS
Molecular Weight337.29 g/mol
Exact Mass337.02
IUPAC Name7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene
SMILESFC(F)(F)c1ccc(Oc2nc3ccsc3c3nnnn23)cc1
InChIInChI=1S/C13H6F3N5OS/c14-13(15,16)7-1-3-8(4-2-7)22-12-17-9-5-6-23-10(9)11-18-19-20-21(11)12/h1-6H
InChIKeyLTONFFADGSUOAY-UHFFFAOYSA-N
XLogP3.55
TPSA65.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.29
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The IUPAC name of 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene (CID 70682838) is 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene.
What is the SMILES notation for 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The canonical SMILES for 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene is FC(F)(F)c1ccc(Oc2nc3ccsc3c3nnnn23)cc1.
What is the InChIKey of 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
The InChIKey is LTONFFADGSUOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F3N5OS/c14-13(15,16)7-1-3-8(4-2-7)22-12-17-9-5-6-23-10(9)11-18-19-20-21(11)12/h1-6H.
What are the key properties of 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene?
7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene has a molecular weight of 337.29 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(trifluoromethyl)phenoxy]-12-thia-3,4,5,6,8-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,10-pentaene is sourced from PubChem (CID 70682838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).