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

C22H25ClF3N5OS — CID 44626934

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

4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride (PubChem CID 44626934) has the molecular formula C22H25ClF3N5OS and a molecular weight of 499.99 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride.

Molecular Properties

• Compound Name: 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
• PubChem CID: 44626934
• Molecular Formula: C22H25ClF3N5OS
• Molecular Weight: 499.99 g/mol
• Exact Mass: 499.14
• IUPAC Name: 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride
• SMILES: Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C.Cl
• InChI: InChI=1S/C22H24F3N5OS.ClH/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-9-3-8-30-11-17-10-21(17,12-30)15-4-6-16(7-5-15)22(23,24)25;/h4-7,13,17H,3,8-12H2,1-2H3;1H/t17-,21+;/m1./s1
• InChIKey: NPONANLWRXGRHS-JKSHRDEXSA-N
• XLogP: 4.97
• TPSA: 59.98 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.99
LogP ≤ 5	4.97
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 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride?

The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride (CID 44626934) is 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride.

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

The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride is Cc1ncoc1-c1nnc(SCCCN2C[C@H]3C[C@@]3(c3ccc(C(F)(F)F)cc3)C2)n1C.Cl.

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

The InChIKey is NPONANLWRXGRHS-JKSHRDEXSA-N. The full InChI is InChI=1S/C22H24F3N5OS.ClH/c1-14-18(31-13-26-14)19-27-28-20(29(19)2)32-9-3-8-30-11-17-10-21(17,12-30)15-4-6-16(7-5-15)22(23,24)25;/h4-7,13,17H,3,8-12H2,1-2H3;1H/t17-,21+;/m1./s1.

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

4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride has a molecular weight of 499.99 g/mol, XLogP of 4.97, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-5-[4-methyl-5-[3-[(1R,5S)-1-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-3-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-oxazole;hydrochloride is sourced from PubChem (CID 44626934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).