8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C12H11F3N6S — CID 140568494

IUPAC8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFC(F)(F)c1cc2c(nc(N3CCNCC3)c3nncn32)s1
InChIInChI=1S/C12H11F3N6S/c13-12(14,15)8-5-7-11(22-8)18-9(10-19-17-6-21(7)10)20-3-1-16-2-4-20/h5-6,16H,1-4H2
InChIKeyZRMFFFLFMULXGS-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.77
Rot. Bonds1

About 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 140568494) has the molecular formula C12H11F3N6S and a molecular weight of 328.32 g/mol. Its IUPAC name is 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID140568494
Molecular FormulaC12H11F3N6S
Molecular Weight328.32 g/mol
Exact Mass328.07
IUPAC Name8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESFC(F)(F)c1cc2c(nc(N3CCNCC3)c3nncn32)s1
InChIInChI=1S/C12H11F3N6S/c13-12(14,15)8-5-7-11(22-8)18-9(10-19-17-6-21(7)10)20-3-1-16-2-4-20/h5-6,16H,1-4H2
InChIKeyZRMFFFLFMULXGS-UHFFFAOYSA-N
XLogP1.77
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 140568494) is 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is FC(F)(F)c1cc2c(nc(N3CCNCC3)c3nncn32)s1.
What is the InChIKey of 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ZRMFFFLFMULXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N6S/c13-12(14,15)8-5-7-11(22-8)18-9(10-19-17-6-21(7)10)20-3-1-16-2-4-20/h5-6,16H,1-4H2.
What are the key properties of 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 328.32 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-piperazin-1-yl-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 140568494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).