6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C24H21F3N8OS — CID 59755074

About 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 59755074) has the molecular formula C24H21F3N8OS and a molecular weight of 526.55 g/mol. Its IUPAC name is 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 59755074
• Molecular Formula: C24H21F3N8OS
• Molecular Weight: 526.55 g/mol
• Exact Mass: 526.15
• IUPAC Name: 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cncn4)cc3)cc(C(F)(F)F)c12
• InChI: InChI=1S/C24H21F3N8OS/c1-2-36-21-20-19(32-23(33-21)34-9-7-28-8-10-34)18-16(24(25,26)27)11-17(31-22(18)37-20)14-3-5-15(6-4-14)35-13-29-12-30-35/h3-6,11-13,28H,2,7-10H2,1H3
• InChIKey: HQHJZHKTXIDYBL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.55
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 59755074) is 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(-n4cncn4)cc3)cc(C(F)(F)F)c12.

What is the InChIKey of 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is HQHJZHKTXIDYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N8OS/c1-2-36-21-20-19(32-23(33-21)34-9-7-28-8-10-34)18-16(24(25,26)27)11-17(31-22(18)37-20)14-3-5-15(6-4-14)35-13-29-12-30-35/h3-6,11-13,28H,2,7-10H2,1H3.

What are the key properties of 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 526.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-4-piperazin-1-yl-11-[4-(1,2,4-triazol-1-yl)phenyl]-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 59755074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).