8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C12H12F3N7S — CID 140568498

IUPAC8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(C(F)(F)F)cc3n3nnnc23)CC1
InChIInChI=1S/C12H12F3N7S/c1-20-2-4-21(5-3-20)9-10-17-18-19-22(10)7-6-8(12(13,14)15)23-11(7)16-9/h6H,2-5H2,1H3
InChIKeyZKQLLKPOSQLGHX-UHFFFAOYSA-N
MW343.34 g/mol
LogP1.50
Rot. Bonds1

About 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 140568498) has the molecular formula C12H12F3N7S and a molecular weight of 343.34 g/mol. Its IUPAC name is 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID140568498
Molecular FormulaC12H12F3N7S
Molecular Weight343.34 g/mol
Exact Mass343.08
IUPAC Name8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(C(F)(F)F)cc3n3nnnc23)CC1
InChIInChI=1S/C12H12F3N7S/c1-20-2-4-21(5-3-20)9-10-17-18-19-22(10)7-6-8(12(13,14)15)23-11(7)16-9/h6H,2-5H2,1H3
InChIKeyZKQLLKPOSQLGHX-UHFFFAOYSA-N
XLogP1.50
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 140568498) is 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CN1CCN(c2nc3sc(C(F)(F)F)cc3n3nnnc23)CC1.
What is the InChIKey of 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is ZKQLLKPOSQLGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N7S/c1-20-2-4-21(5-3-20)9-10-17-18-19-22(10)7-6-8(12(13,14)15)23-11(7)16-9/h6H,2-5H2,1H3.
What are the key properties of 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 343.34 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 140568498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).