(1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane

C21H25BrN6S — CID 11477009

About (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 11477009) has the molecular formula C21H25BrN6S and a molecular weight of 473.44 g/mol. Its IUPAC name is (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

• Compound Name: (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 11477009
• Molecular Formula: C21H25BrN6S
• Molecular Weight: 473.44 g/mol
• Exact Mass: 472.10
• IUPAC Name: (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1nccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Br)cc3)C2)n1C
• InChI: InChI=1S/C21H25BrN6S/c1-26-19(18-8-9-23-27(18)2)24-25-20(26)29-11-3-10-28-13-16-12-21(16,14-28)15-4-6-17(22)7-5-15/h4-9,16H,3,10-14H2,1-2H3/t16-,21+/m0/s1
• InChIKey: ZOVUVPBEDQGAEY-HRAATJIYSA-N
• XLogP: 3.73
• TPSA: 51.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	3.73
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 (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane?

The IUPAC name of (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane (CID 11477009) is (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane.

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

The canonical SMILES for (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane is Cn1nccc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(Br)cc3)C2)n1C.

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

The InChIKey is ZOVUVPBEDQGAEY-HRAATJIYSA-N. The full InChI is InChI=1S/C21H25BrN6S/c1-26-19(18-8-9-23-27(18)2)24-25-20(26)29-11-3-10-28-13-16-12-21(16,14-28)15-4-6-17(22)7-5-15/h4-9,16H,3,10-14H2,1-2H3/t16-,21+/m0/s1.

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

(1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 473.44 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-1-(4-bromophenyl)-3-[3-[[4-methyl-5-(2-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 11477009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).