5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline

C27H28ClN5S — CID 44626740

About 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline

5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (PubChem CID 44626740) has the molecular formula C27H28ClN5S and a molecular weight of 490.08 g/mol. Its IUPAC name is 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline.

Molecular Properties

• Compound Name: 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
• PubChem CID: 44626740
• Molecular Formula: C27H28ClN5S
• Molecular Weight: 490.08 g/mol
• Exact Mass: 489.18
• IUPAC Name: 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
• SMILES: Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1
• InChI: InChI=1S/C27H28ClN5S/c1-18-7-12-22-23(5-3-6-24(22)29-18)25-30-31-26(32(25)2)34-14-4-13-33-16-20-15-27(20,17-33)19-8-10-21(28)11-9-19/h3,5-12,20H,4,13-17H2,1-2H3
• InChIKey: AAONJNLMLWRZJE-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.08
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?

The IUPAC name of 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (CID 44626740) is 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline.

What is the SMILES notation for 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?

The canonical SMILES for 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(Cl)cc5)C4)n3C)cccc2n1.

What is the InChIKey of 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?

The InChIKey is AAONJNLMLWRZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5S/c1-18-7-12-22-23(5-3-6-24(22)29-18)25-30-31-26(32(25)2)34-14-4-13-33-16-20-15-27(20,17-33)19-8-10-21(28)11-9-19/h3,5-12,20H,4,13-17H2,1-2H3.

What are the key properties of 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline?

5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline has a molecular weight of 490.08 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[1-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is sourced from PubChem (CID 44626740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).