2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride

C27H28ClF3N6OS — CID 121304588

About 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride

2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride (PubChem CID 121304588) has the molecular formula C27H28ClF3N6OS and a molecular weight of 577.08 g/mol. Its IUPAC name is 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride.

Molecular Properties

• Compound Name: 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride
• PubChem CID: 121304588
• Molecular Formula: C27H28ClF3N6OS
• Molecular Weight: 577.08 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride
• SMILES: Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1
• InChI: InChI=1S/C27H27F3N6OS.ClH/c1-35-23(19-3-5-20(6-4-19)24-33-31-17-37-24)32-34-25(35)38-14-2-12-36-13-11-26(16-36)15-22(26)18-7-9-21(10-8-18)27(28,29)30;/h3-10,17,22H,2,11-16H2,1H3;1H/t22-,26+;/m1./s1
• InChIKey: DZHRBWAJTHTGDD-IINJVQNMSA-N
• XLogP: 6.33
• TPSA: 72.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.08
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride?

The IUPAC name of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride (CID 121304588) is 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride.

What is the SMILES notation for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride?

The canonical SMILES for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride is Cl.Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3)C2)nnc1-c1ccc(-c2nnco2)cc1.

What is the InChIKey of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride?

The InChIKey is DZHRBWAJTHTGDD-IINJVQNMSA-N. The full InChI is InChI=1S/C27H27F3N6OS.ClH/c1-35-23(19-3-5-20(6-4-19)24-33-31-17-37-24)32-34-25(35)38-14-2-12-36-13-11-26(16-36)15-22(26)18-7-9-21(10-8-18)27(28,29)30;/h3-10,17,22H,2,11-16H2,1H3;1H/t22-,26+;/m1./s1.

What are the key properties of 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride?

2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride has a molecular weight of 577.08 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]phenyl]-1,3,4-oxadiazole;hydrochloride is sourced from PubChem (CID 121304588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).