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

C21H32ClN3O2 — CID 142840511

IUPAC3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane
SMILESCC(C)(c1ccc(Cl)cc1)c1nnc2n1CCCCCC2.CCOCOC
InChIInChI=1S/C17H22ClN3.C4H10O2/c1-17(2,13-8-10-14(18)11-9-13)16-20-19-15-7-5-3-4-6-12-21(15)16;1-3-6-4-5-2/h8-11H,3-7,12H2,1-2H3;3-4H2,1-2H3
InChIKeyQKNZGZQXDPATMC-UHFFFAOYSA-N
MW393.96 g/mol
LogP5.00
Rot. Bonds5

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

3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane (PubChem CID 142840511) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane
PubChem CID142840511
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane
SMILESCC(C)(c1ccc(Cl)cc1)c1nnc2n1CCCCCC2.CCOCOC
InChIInChI=1S/C17H22ClN3.C4H10O2/c1-17(2,13-8-10-14(18)11-9-13)16-20-19-15-7-5-3-4-6-12-21(15)16;1-3-6-4-5-2/h8-11H,3-7,12H2,1-2H3;3-4H2,1-2H3
InChIKeyQKNZGZQXDPATMC-UHFFFAOYSA-N
XLogP5.00
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.96
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane?
The IUPAC name of 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) is 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane.
What is the SMILES notation for 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane?
The canonical SMILES for 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane is CC(C)(c1ccc(Cl)cc1)c1nnc2n1CCCCCC2.CCOCOC.
What is the InChIKey of 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane?
The InChIKey is QKNZGZQXDPATMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3.C4H10O2/c1-17(2,13-8-10-14(18)11-9-13)16-20-19-15-7-5-3-4-6-12-21(15)16;1-3-6-4-5-2/h8-11H,3-7,12H2,1-2H3;3-4H2,1-2H3.
What are the key properties of 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane?
3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane has a molecular weight of 393.96 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)propan-2-yl]-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine;methoxymethoxyethane is sourced from PubChem (CID 142840511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).