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

C27H27Cl2N5S — CID 11364463

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

5-[5-[3-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (PubChem CID 11364463) has the molecular formula C27H27Cl2N5S and a molecular weight of 524.52 g/mol. Its IUPAC name is 5-[5-[3-[(1S,5R)-1-(3,4-dichlorophenyl)-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-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
• PubChem CID: 11364463
• Molecular Formula: C27H27Cl2N5S
• Molecular Weight: 524.52 g/mol
• Exact Mass: 523.14
• IUPAC Name: 5-[5-[3-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline
• SMILES: Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1
• InChI: InChI=1S/C27H27Cl2N5S/c1-17-7-9-20-21(5-3-6-24(20)30-17)25-31-32-26(33(25)2)35-12-4-11-34-15-19-14-27(19,16-34)18-8-10-22(28)23(29)13-18/h3,5-10,13,19H,4,11-12,14-16H2,1-2H3/t19-,27+/m0/s1
• InChIKey: URICTYNITRPTLS-UZTOHYMASA-N
• XLogP: 6.40
• TPSA: 46.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.52
LogP ≤ 5	6.40
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-[(1S,5R)-1-(3,4-dichlorophenyl)-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-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline (CID 11364463) is 5-[5-[3-[(1S,5R)-1-(3,4-dichlorophenyl)-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-[(1S,5R)-1-(3,4-dichlorophenyl)-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-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(Cl)c(Cl)c5)C4)n3C)cccc2n1.

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

The InChIKey is URICTYNITRPTLS-UZTOHYMASA-N. The full InChI is InChI=1S/C27H27Cl2N5S/c1-17-7-9-20-21(5-3-6-24(20)30-17)25-31-32-26(33(25)2)35-12-4-11-34-15-19-14-27(19,16-34)18-8-10-22(28)23(29)13-18/h3,5-10,13,19H,4,11-12,14-16H2,1-2H3/t19-,27+/m0/s1.

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

5-[5-[3-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline has a molecular weight of 524.52 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(1S,5R)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylquinoline is sourced from PubChem (CID 11364463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).