2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole

C20H25F3N4S — CID 11246867

IUPAC2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1cnc(C23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)s1
InChIInChI=1S/C20H25F3N4S/c21-20(22,23)14-13-24-17(28-14)19-9-6-18(7-10-19,8-11-19)16-26-25-15-5-3-1-2-4-12-27(15)16/h13H,1-12H2
InChIKeyLCPZCKADKLPCPE-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.41
Rot. Bonds2

About 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole

2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole (PubChem CID 11246867) has the molecular formula C20H25F3N4S and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole
PubChem CID11246867
Molecular FormulaC20H25F3N4S
Molecular Weight410.51 g/mol
Exact Mass410.18
IUPAC Name2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1cnc(C23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)s1
InChIInChI=1S/C20H25F3N4S/c21-20(22,23)14-13-24-17(28-14)19-9-6-18(7-10-19,8-11-19)16-26-25-15-5-3-1-2-4-12-27(15)16/h13H,1-12H2
InChIKeyLCPZCKADKLPCPE-UHFFFAOYSA-N
XLogP5.41
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole with MolForge

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

Launch Full Analysis

Related Compounds

N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 11247161
3-(1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 3630776
methyl 4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)bicyclo[2.2.2]octane-1-carboxylate
CID 11278558
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)cyclopropan-1-amine
CID 65465834
3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 11681558
3-(3-bromo-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656014
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)cyclopentan-1-amine
CID 61291006
3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 20724868
3-(3,5-dimethyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656183
3-(3-phenyl-1-adamantyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 59656030
[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)cycloheptyl]methanamine
CID 115444483

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole (CID 11246867) is 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole is FC(F)(F)c1cnc(C23CCC(c4nnc5n4CCCCCC5)(CC2)CC3)s1.
What is the InChIKey of 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole?
The InChIKey is LCPZCKADKLPCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4S/c21-20(22,23)14-13-24-17(28-14)19-9-6-18(7-10-19,8-11-19)16-26-25-15-5-3-1-2-4-12-27(15)16/h13H,1-12H2.
What are the key properties of 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole?
2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole has a molecular weight of 410.51 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)-1-bicyclo[2.2.2]octanyl]-5-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 11246867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).