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

C24H23F3N8OS — CID 66991643

IUPAC11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(N4C=NNC4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C24H23F3N8OS/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)35-12-29-30-13-35/h3-6,11-12,28,30H,2,7-10,13H2,1H3
InChIKeyKADUVXMEHYURFC-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.04
Rot. Bonds5

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

11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 66991643) has the molecular formula C24H23F3N8OS and a molecular weight of 528.56 g/mol. Its IUPAC name is 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 Name11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID66991643
Molecular FormulaC24H23F3N8OS
Molecular Weight528.56 g/mol
Exact Mass528.17
IUPAC Name11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCOc1nc(N2CCNCC2)nc2c1sc1nc(-c3ccc(N4C=NNC4)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C24H23F3N8OS/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)35-12-29-30-13-35/h3-6,11-12,28,30H,2,7-10,13H2,1H3
InChIKeyKADUVXMEHYURFC-UHFFFAOYSA-N
XLogP4.04
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 66991643) is 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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(N4C=NNC4)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 KADUVXMEHYURFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8OS/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)35-12-29-30-13-35/h3-6,11-12,28,30H,2,7-10,13H2,1H3.
What are the key properties of 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 528.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(1,5-dihydro-1,2,4-triazol-4-yl)phenyl]-6-ethoxy-4-piperazin-1-yl-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 66991643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).