2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole

C25H30F3N5S2 — CID 52949300

About 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole

2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (PubChem CID 52949300) has the molecular formula C25H30F3N5S2 and a molecular weight of 521.68 g/mol. Its IUPAC name is 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
• PubChem CID: 52949300
• Molecular Formula: C25H30F3N5S2
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.19
• IUPAC Name: 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole
• SMILES: Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)s1
• InChI: InChI=1S/C25H30F3N5S2/c1-16-21(35-17(2)29-16)22-30-31-23(32(22)3)34-14-4-11-33-12-9-20-15-24(20,10-13-33)18-5-7-19(8-6-18)25(26,27)28/h5-8,20H,4,9-15H2,1-3H3
• InChIKey: HIVHEOCGLZASLB-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 46.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	6.11
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 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?

The IUPAC name of 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole (CID 52949300) is 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole.

What is the SMILES notation for 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?

The canonical SMILES for 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is Cc1nc(C)c(-c2nnc(SCCCN3CCC4CC4(c4ccc(C(F)(F)F)cc4)CC3)n2C)s1.

What is the InChIKey of 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?

The InChIKey is HIVHEOCGLZASLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5S2/c1-16-21(35-17(2)29-16)22-30-31-23(32(22)3)34-14-4-11-33-12-9-20-15-24(20,10-13-33)18-5-7-19(8-6-18)25(26,27)28/h5-8,20H,4,9-15H2,1-3H3.

What are the key properties of 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole?

2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole has a molecular weight of 521.68 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethyl-5-[4-methyl-5-[3-[1-[4-(trifluoromethyl)phenyl]-4-azabicyclo[5.1.0]octan-4-yl]propylsulfanyl]-1,2,4-triazol-3-yl]-1,3-thiazole is sourced from PubChem (CID 52949300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).