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

C31H37N5S — CID 44626637

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

5-[5-[3-[1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (PubChem CID 44626637) has the molecular formula C31H37N5S and a molecular weight of 511.74 g/mol. Its IUPAC name is 5-[5-[3-[1-(4-tert-butylphenyl)-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-tert-butylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
• PubChem CID: 44626637
• Molecular Formula: C31H37N5S
• Molecular Weight: 511.74 g/mol
• Exact Mass: 511.28
• IUPAC Name: 5-[5-[3-[1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
• SMILES: Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1
• InChI: InChI=1S/C31H37N5S/c1-21-10-15-25-26(8-6-9-27(25)32-21)28-33-34-29(35(28)5)37-17-7-16-36-19-24-18-31(24,20-36)23-13-11-22(12-14-23)30(2,3)4/h6,8-15,24H,7,16-20H2,1-5H3
• InChIKey: DRKUAUJUSZGTGW-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.74
LogP ≤ 5	6.39
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-tert-butylphenyl)-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-tert-butylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (CID 44626637) is 5-[5-[3-[1-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccc(C(C)(C)C)cc5)C4)n3C)cccc2n1.

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

The InChIKey is DRKUAUJUSZGTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5S/c1-21-10-15-25-26(8-6-9-27(25)32-21)28-33-34-29(35(28)5)37-17-7-16-36-19-24-18-31(24,20-36)23-13-11-22(12-14-23)30(2,3)4/h6,8-15,24H,7,16-20H2,1-5H3.

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

5-[5-[3-[1-(4-tert-butylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline has a molecular weight of 511.74 g/mol, XLogP of 6.39, 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-tert-butylphenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is sourced from PubChem (CID 44626637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).