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

C23H27ClF3N5S2 — CID 145071858

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

4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride (PubChem CID 145071858) has the molecular formula C23H27ClF3N5S2 and a molecular weight of 530.09 g/mol. Its IUPAC name is 4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride.

Molecular Properties

• Compound Name: 4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride
• PubChem CID: 145071858
• Molecular Formula: C23H27ClF3N5S2
• Molecular Weight: 530.09 g/mol
• Exact Mass: 529.13
• IUPAC Name: 4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride
• SMILES: Cc1ncsc1-c1nnc(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)cc3)C2)n1C.Cl
• InChI: InChI=1S/C23H26F3N5S2.ClH/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26;/h4-7,14,18H,3,8-13H2,1-2H3;1H
• InChIKey: QDUIXBQBFVUHEU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 46.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.09
LogP ≤ 5	6.05
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-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride?

The IUPAC name of 4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride (CID 145071858) is 4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride.

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

The canonical SMILES for 4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride is Cc1ncsc1-c1nnc(SCCCN2CCC3(CC3c3ccc(C(F)(F)F)cc3)C2)n1C.Cl.

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

The InChIKey is QDUIXBQBFVUHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5S2.ClH/c1-15-19(33-14-27-15)20-28-29-21(30(20)2)32-11-3-9-31-10-8-22(13-31)12-18(22)16-4-6-17(7-5-16)23(24,25)26;/h4-7,14,18H,3,8-13H2,1-2H3;1H.

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

4-methyl-5-[4-methyl-5-[3-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride has a molecular weight of 530.09 g/mol, XLogP of 6.05, 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-[2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole;hydrochloride is sourced from PubChem (CID 145071858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).