1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

C23H34ClN3 — CID 142840419

IUPAC1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCCC1(c2ccc(Cl)cc2)CCCCC1.Cc1nnc2n1CCCCCC2
InChIInChI=1S/C14H19Cl.C9H15N3/c1-2-14(10-4-3-5-11-14)12-6-8-13(15)9-7-12;1-8-10-11-9-6-4-2-3-5-7-12(8)9/h6-9H,2-5,10-11H2,1H3;2-7H2,1H3
InChIKeyYELPVYLWSCCSIU-UHFFFAOYSA-N
MW388.00 g/mol
LogP6.65
Rot. Bonds2

About 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine

1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (PubChem CID 142840419) has the molecular formula C23H34ClN3 and a molecular weight of 388.00 g/mol. Its IUPAC name is 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.

Molecular Properties

Compound Name1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
PubChem CID142840419
Molecular FormulaC23H34ClN3
Molecular Weight388.00 g/mol
Exact Mass387.24
IUPAC Name1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
SMILESCCC1(c2ccc(Cl)cc2)CCCCC1.Cc1nnc2n1CCCCCC2
InChIInChI=1S/C14H19Cl.C9H15N3/c1-2-14(10-4-3-5-11-14)12-6-8-13(15)9-7-12;1-8-10-11-9-6-4-2-3-5-7-12(8)9/h6-9H,2-5,10-11H2,1H3;2-7H2,1H3
InChIKeyYELPVYLWSCCSIU-UHFFFAOYSA-N
XLogP6.65
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.00
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine with MolForge

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Related Compounds

ethane;3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 143209062
3-[(2R)-2-(4-chlorophenyl)butan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 142840407
3-[1-(4-methylphenyl)cyclohexyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 10381554
3-[1-(3,4-difluorophenyl)cyclobutyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 20724868
3-(2-fluoro-5-methylphenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 118330647
3-[1-(5-chlorothiophen-2-yl)cyclopentyl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 11681558
1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-1-methylazocan-1-ium
CID 12025547
1-(4-chlorophenyl)-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)propan-1-one
CID 42984359
3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane
CID 142840511
1-(4-chlorophenyl)-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-N-methylmethanamine
CID 171690338
1-[2-(4-chlorophenyl)spiro[3.6]decan-2-yl]-N-methylmethanamine
CID 65007343
1-ethyl-3-[(1-phenylcyclopentyl)methyl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 111852465

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The IUPAC name of 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine (CID 142840419) is 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine.
What is the SMILES notation for 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The canonical SMILES for 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is CCC1(c2ccc(Cl)cc2)CCCCC1.Cc1nnc2n1CCCCCC2.
What is the InChIKey of 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
The InChIKey is YELPVYLWSCCSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl.C9H15N3/c1-2-14(10-4-3-5-11-14)12-6-8-13(15)9-7-12;1-8-10-11-9-6-4-2-3-5-7-12(8)9/h6-9H,2-5,10-11H2,1H3;2-7H2,1H3.
What are the key properties of 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine?
1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine has a molecular weight of 388.00 g/mol, XLogP of 6.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-ethylcyclohexyl)benzene;3-methyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine is sourced from PubChem (CID 142840419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).