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

C23H23BrF2N4S — CID 11249149

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

(1S,5R)-1-(4-bromophenyl)-3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 11249149) has the molecular formula C23H23BrF2N4S and a molecular weight of 505.43 g/mol. Its IUPAC name is (1S,5R)-1-(4-bromophenyl)-3-[3-[[5-(3,4-difluorophenyl)-4-methyl-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-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane
• PubChem CID: 11249149
• Molecular Formula: C23H23BrF2N4S
• Molecular Weight: 505.43 g/mol
• Exact Mass: 504.08
• IUPAC Name: (1S,5R)-1-(4-bromophenyl)-3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane
• SMILES: Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(Br)cc3)C2)nnc1-c1ccc(F)c(F)c1
• InChI: InChI=1S/C23H23BrF2N4S/c1-29-21(15-3-8-19(25)20(26)11-15)27-28-22(29)31-10-2-9-30-13-17-12-23(17,14-30)16-4-6-18(24)7-5-16/h3-8,11,17H,2,9-10,12-14H2,1H3/t17-,23+/m0/s1
• InChIKey: BCASKIBJIZNNHQ-GAJHUEQPSA-N
• XLogP: 5.28
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.43
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-[[5-(3,4-difluorophenyl)-4-methyl-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-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane (CID 11249149) is (1S,5R)-1-(4-bromophenyl)-3-[3-[[5-(3,4-difluorophenyl)-4-methyl-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-[[5-(3,4-difluorophenyl)-4-methyl-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-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane is Cn1c(SCCCN2C[C@@H]3C[C@]3(c3ccc(Br)cc3)C2)nnc1-c1ccc(F)c(F)c1.

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

The InChIKey is BCASKIBJIZNNHQ-GAJHUEQPSA-N. The full InChI is InChI=1S/C23H23BrF2N4S/c1-29-21(15-3-8-19(25)20(26)11-15)27-28-22(29)31-10-2-9-30-13-17-12-23(17,14-30)16-4-6-18(24)7-5-16/h3-8,11,17H,2,9-10,12-14H2,1H3/t17-,23+/m0/s1.

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

(1S,5R)-1-(4-bromophenyl)-3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 505.43 g/mol, XLogP of 5.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-1-(4-bromophenyl)-3-[3-[[5-(3,4-difluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 11249149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).