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

C13H13F3N6S — CID 140568504

IUPAC8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(C(F)(F)F)cc3n3cnnc23)CC1
InChIInChI=1S/C13H13F3N6S/c1-20-2-4-21(5-3-20)10-11-19-17-7-22(11)8-6-9(13(14,15)16)23-12(8)18-10/h6-7H,2-5H2,1H3
InChIKeyYVSMXUICKRHJKZ-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.11
Rot. Bonds1

About 8-(4-methylpiperazin-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-(4-methylpiperazin-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 140568504) has the molecular formula C13H13F3N6S and a molecular weight of 342.35 g/mol. Its IUPAC name is 8-(4-methylpiperazin-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-(4-methylpiperazin-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 CID140568504
Molecular FormulaC13H13F3N6S
Molecular Weight342.35 g/mol
Exact Mass342.09
IUPAC Name8-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)-5-thia-1,7,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCN1CCN(c2nc3sc(C(F)(F)F)cc3n3cnnc23)CC1
InChIInChI=1S/C13H13F3N6S/c1-20-2-4-21(5-3-20)10-11-19-17-7-22(11)8-6-9(13(14,15)16)23-12(8)18-10/h6-7H,2-5H2,1H3
InChIKeyYVSMXUICKRHJKZ-UHFFFAOYSA-N
XLogP2.11
TPSA49.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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 140568504) is 8-(4-methylpiperazin-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-(4-methylpiperazin-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-(4-methylpiperazin-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 CN1CCN(c2nc3sc(C(F)(F)F)cc3n3cnnc23)CC1.
What is the InChIKey of 8-(4-methylpiperazin-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 YVSMXUICKRHJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N6S/c1-20-2-4-21(5-3-20)10-11-19-17-7-22(11)8-6-9(13(14,15)16)23-12(8)18-10/h6-7H,2-5H2,1H3.
What are the key properties of 8-(4-methylpiperazin-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-(4-methylpiperazin-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 342.35 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 7 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-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 140568504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).