5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride

C22H24ClF4N5OS — CID 162333790

About 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride

5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride (PubChem CID 162333790) has the molecular formula C22H24ClF4N5OS and a molecular weight of 517.98 g/mol. Its IUPAC name is 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
• PubChem CID: 162333790
• Molecular Formula: C22H24ClF4N5OS
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.13
• IUPAC Name: 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride
• SMILES: Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C.Cl
• InChI: InChI=1S/C22H23F4N5OS.ClH/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-8-14(22(24,25)26)4-5-17(16)23;/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3;1H/t15-,21-;/m1./s1
• InChIKey: GFDGIVQYLRGHGU-CQWFHMBZSA-N
• XLogP: 5.11
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.98
LogP ≤ 5	5.11
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 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?

The IUPAC name of 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride (CID 162333790) is 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride.

What is the SMILES notation for 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?

The canonical SMILES for 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride is Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3cc(C(F)(F)F)ccc3F)C2)n1C.Cl.

What is the InChIKey of 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?

The InChIKey is GFDGIVQYLRGHGU-CQWFHMBZSA-N. The full InChI is InChI=1S/C22H23F4N5OS.ClH/c1-13-18(32-12-27-13)19-28-29-20(30(19)2)33-7-3-6-31-10-15-9-21(15,11-31)16-8-14(22(24,25)26)4-5-17(16)23;/h4-5,8,12,15H,3,6-7,9-11H2,1-2H3;1H/t15-,21-;/m1./s1.

What are the key properties of 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride?

5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride has a molecular weight of 517.98 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[3-[(1R,5S)-1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride is sourced from PubChem (CID 162333790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).