3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C20H26FN3 — CID 20724870

IUPAC3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C20H26FN3/c21-17-11-9-16(10-12-17)20(13-5-3-6-14-20)19-23-22-18-8-4-1-2-7-15-24(18)19/h9-12H,1-8,13-15H2
InChIKeyLGWPMKUAOWIERK-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.78
Rot. Bonds2

About 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 20724870) has the molecular formula C20H26FN3 and a molecular weight of 327.45 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID20724870
Molecular FormulaC20H26FN3
Molecular Weight327.45 g/mol
Exact Mass327.21
IUPAC Name3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESFc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C20H26FN3/c21-17-11-9-16(10-12-17)20(13-5-3-6-14-20)19-23-22-18-8-4-1-2-7-15-24(18)19/h9-12H,1-8,13-15H2
InChIKeyLGWPMKUAOWIERK-UHFFFAOYSA-N
XLogP4.78
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine 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

3-[1-(2-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10018475
3-[1-(2-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040175
3-(1-(4-Chlorophenyl)cyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10335880
3-[1-(2-Fluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro[1,2,4]triazolo[4,3-alpha]azocine
CID 10380007
3-(1-Phenylcyclobutyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446474
3-[1-(4-Methylphenyl)cyclopropyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10446475
3-[1-[4-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 9975108
3-[1-(4-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040176
3-[1-[2-(Trifluoromethyl)phenyl]cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10043410
3-[1-(4-Fluorophenyl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10064183
3-(1-Phenylcyclopentyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10085885
3-(1-Phenylcyclopropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10355633

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 20724870) is 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Fc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1.
What is the InChIKey of 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is LGWPMKUAOWIERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3/c21-17-11-9-16(10-12-17)20(13-5-3-6-14-20)19-23-22-18-8-4-1-2-7-15-24(18)19/h9-12H,1-8,13-15H2.
What are the key properties of 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 327.45 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 20724870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).