4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole

C26H29BrFN3O2S — CID 98420359

About 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole

4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole (PubChem CID 98420359) has the molecular formula C26H29BrFN3O2S and a molecular weight of 546.51 g/mol. Its IUPAC name is 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole.

Molecular Properties

• Compound Name: 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole
• PubChem CID: 98420359
• Molecular Formula: C26H29BrFN3O2S
• Molecular Weight: 546.51 g/mol
• Exact Mass: 545.11
• IUPAC Name: 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole
• SMILES: C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCCOc1ccc(Br)cc1
• InChI: InChI=1S/C26H29BrFN3O2S/c1-17(22-15-18-6-7-19(22)14-18)31-25(16-33-24-5-3-2-4-23(24)28)29-30-26(31)34-13-12-32-21-10-8-20(27)9-11-21/h2-5,8-11,17-19,22H,6-7,12-16H2,1H3/t17-,18-,19-,22+/m1/s1
• InChIKey: ZRBZRBJIIIYZRY-YXTQBTIXSA-N
• XLogP: 6.93
• TPSA: 49.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	6.93
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 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole?

The IUPAC name of 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole (CID 98420359) is 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole.

What is the SMILES notation for 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole?

The canonical SMILES for 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole is C[C@H]([C@@H]1C[C@@H]2CC[C@@H]1C2)n1c(COc2ccccc2F)nnc1SCCOc1ccc(Br)cc1.

What is the InChIKey of 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole?

The InChIKey is ZRBZRBJIIIYZRY-YXTQBTIXSA-N. The full InChI is InChI=1S/C26H29BrFN3O2S/c1-17(22-15-18-6-7-19(22)14-18)31-25(16-33-24-5-3-2-4-23(24)28)29-30-26(31)34-13-12-32-21-10-8-20(27)9-11-21/h2-5,8-11,17-19,22H,6-7,12-16H2,1H3/t17-,18-,19-,22+/m1/s1.

What are the key properties of 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole?

4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole has a molecular weight of 546.51 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-[2-(4-bromophenoxy)ethylsulfanyl]-5-[(2-fluorophenoxy)methyl]-1,2,4-triazole is sourced from PubChem (CID 98420359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).