5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

C23H26F3N7S — CID 126534764

About 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole

5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (PubChem CID 126534764) has the molecular formula C23H26F3N7S and a molecular weight of 489.57 g/mol. Its IUPAC name is 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

Molecular Properties

• Compound Name: 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
• PubChem CID: 126534764
• Molecular Formula: C23H26F3N7S
• Molecular Weight: 489.57 g/mol
• Exact Mass: 489.19
• IUPAC Name: 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole
• SMILES: Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cccnn1
• InChI: InChI=1S/C23H26F3N7S/c1-31-21(19-4-2-10-27-28-19)29-30-22(31)34-13-3-11-32-14-16-9-12-33(20(16)15-32)18-7-5-17(6-8-18)23(24,25)26/h2,4-8,10,16,20H,3,9,11-15H2,1H3
• InChIKey: RPAZQDWESIXCRX-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 62.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.57
LogP ≤ 5	3.98
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 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?

The IUPAC name of 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole (CID 126534764) is 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole.

What is the SMILES notation for 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?

The canonical SMILES for 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is Cn1c(SCCCN2CC3CCN(c4ccc(C(F)(F)F)cc4)C3C2)nnc1-c1cccnn1.

What is the InChIKey of 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?

The InChIKey is RPAZQDWESIXCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N7S/c1-31-21(19-4-2-10-27-28-19)29-30-22(31)34-13-3-11-32-14-16-9-12-33(20(16)15-32)18-7-5-17(6-8-18)23(24,25)26/h2,4-8,10,16,20H,3,9,11-15H2,1H3.

What are the key properties of 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole?

5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole has a molecular weight of 489.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(4-methyl-5-pyridazin-3-yl-1,2,4-triazol-3-yl)sulfanyl]propyl]-1-[4-(trifluoromethyl)phenyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 126534764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).