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

C20H26ClN3 — CID 10360107

IUPAC3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C20H26ClN3/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
InChIKeyNWLFUNAYJKKBKR-UHFFFAOYSA-N
MW343.90 g/mol
LogP5.30
Rot. Bonds2

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

3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 10360107) has the molecular formula C20H26ClN3 and a molecular weight of 343.90 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID10360107
Molecular FormulaC20H26ClN3
Molecular Weight343.90 g/mol
Exact Mass343.18
IUPAC Name3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESClc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1
InChIInChI=1S/C20H26ClN3/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
InChIKeyNWLFUNAYJKKBKR-UHFFFAOYSA-N
XLogP5.30
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(1-(4-Chlorophenyl)-3-fluorocyclobutyl)-4,5-dicyclopropyl-1,2,4-triazole
CID 9797661
3-(2-chlorophenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 9998483
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-chlorophenyl)cyclobutyl)-5-(2,4-dichlorophenyl)-4-methyl-4H-1,2,4-triazole
CID 20724901
3-(3-chlorophenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 20724912
3-(4-chlorophenyl)-5-(1-(4-chlorophenyl)cyclobutyl)-4-methyl-4H-1,2,4-triazole
CID 9975639
3-[1-(4-Methylphenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10040176

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 10360107) is 3-[1-(4-chlorophenyl)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-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is Clc1ccc(C2(c3nnc4n3CCCCCC4)CCCCC2)cc1.
What is the InChIKey of 3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is NWLFUNAYJKKBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3/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-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 343.90 g/mol, XLogP of 5.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 10360107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).