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

C21H25Cl2N5OS — CID 169427007

About 5-[5-[3-[(1R,5S)-1-(3-chlorophenyl)-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-(3-chlorophenyl)-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 169427007) has the molecular formula C21H25Cl2N5OS and a molecular weight of 466.44 g/mol. Its IUPAC name is 5-[5-[3-[(1R,5S)-1-(3-chlorophenyl)-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-(3-chlorophenyl)-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: 169427007
• Molecular Formula: C21H25Cl2N5OS
• Molecular Weight: 466.44 g/mol
• Exact Mass: 465.12
• IUPAC Name: 5-[5-[3-[(1R,5S)-1-(3-chlorophenyl)-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(c3cccc(Cl)c3)C2)n1C.Cl
• InChI: InChI=1S/C21H24ClN5OS.ClH/c1-14-18(28-13-23-14)19-24-25-20(26(19)2)29-8-4-7-27-11-16-10-21(16,12-27)15-5-3-6-17(22)9-15;/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3;1H/t16-,21+;/m1./s1
• InChIKey: NKZGLGXGXBNDPB-HNIQDJCDSA-N
• XLogP: 4.61
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	4.61
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-(3-chlorophenyl)-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-(3-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-4-methyl-1,3-oxazole;hydrochloride (CID 169427007) is 5-[5-[3-[(1R,5S)-1-(3-chlorophenyl)-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-(3-chlorophenyl)-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-(3-chlorophenyl)-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(c3cccc(Cl)c3)C2)n1C.Cl.

What is the InChIKey of 5-[5-[3-[(1R,5S)-1-(3-chlorophenyl)-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 NKZGLGXGXBNDPB-HNIQDJCDSA-N. The full InChI is InChI=1S/C21H24ClN5OS.ClH/c1-14-18(28-13-23-14)19-24-25-20(26(19)2)29-8-4-7-27-11-16-10-21(16,12-27)15-5-3-6-17(22)9-15;/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3;1H/t16-,21+;/m1./s1.

What are the key properties of 5-[5-[3-[(1R,5S)-1-(3-chlorophenyl)-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-(3-chlorophenyl)-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 466.44 g/mol, XLogP of 4.61, 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-(3-chlorophenyl)-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 169427007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).