4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile

C28H28N6S — CID 11477167

About 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile

4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile (PubChem CID 11477167) has the molecular formula C28H28N6S and a molecular weight of 480.64 g/mol. Its IUPAC name is 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile
• PubChem CID: 11477167
• Molecular Formula: C28H28N6S
• Molecular Weight: 480.64 g/mol
• Exact Mass: 480.21
• IUPAC Name: 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile
• SMILES: Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C#N)cc5)C4)n3C)cccc2n1
• InChI: InChI=1S/C28H28N6S/c1-19-7-12-23-24(5-3-6-25(23)30-19)26-31-32-27(33(26)2)35-14-4-13-34-17-22-15-28(22,18-34)21-10-8-20(16-29)9-11-21/h3,5-12,22H,4,13-15,17-18H2,1-2H3/t22-,28+/m0/s1
• InChIKey: CLLQEXUCEWAACY-RBISFHTESA-N
• XLogP: 4.97
• TPSA: 70.63 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.64
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?

The IUPAC name of 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile (CID 11477167) is 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile.

What is the SMILES notation for 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?

The canonical SMILES for 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile is Cc1ccc2c(-c3nnc(SCCCN4C[C@@H]5C[C@]5(c5ccc(C#N)cc5)C4)n3C)cccc2n1.

What is the InChIKey of 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?

The InChIKey is CLLQEXUCEWAACY-RBISFHTESA-N. The full InChI is InChI=1S/C28H28N6S/c1-19-7-12-23-24(5-3-6-25(23)30-19)26-31-32-27(33(26)2)35-14-4-13-34-17-22-15-28(22,18-34)21-10-8-20(16-29)9-11-21/h3,5-12,22H,4,13-15,17-18H2,1-2H3/t22-,28+/m0/s1.

What are the key properties of 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile?

4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile has a molecular weight of 480.64 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-3-[3-[[4-methyl-5-(2-methylquinolin-5-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexan-1-yl]benzonitrile is sourced from PubChem (CID 11477167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).