6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

C26H36F3N7O3S — CID 91157995

About 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine

6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 91157995) has the molecular formula C26H36F3N7O3S and a molecular weight of 583.68 g/mol. Its IUPAC name is 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 91157995
• Molecular Formula: C26H36F3N7O3S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.26
• IUPAC Name: 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: CS(=O)(=O)C1CCCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
• InChI: InChI=1S/C26H36F3N7O3S/c1-40(37,38)22-4-2-12-33(14-11-22)13-3-19-39-21-7-5-20(6-8-21)34-15-17-35(18-16-34)24-10-9-23-30-31-25(26(27,28)29)36(23)32-24/h5-8,22H,2-4,9-19H2,1H3
• InChIKey: NHLUQLJMSDDBPJ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 96.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine (CID 91157995) is 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is CS(=O)(=O)C1CCCN(CCCOc2ccc(N3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1.

What is the InChIKey of 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is NHLUQLJMSDDBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F3N7O3S/c1-40(37,38)22-4-2-12-33(14-11-22)13-3-19-39-21-7-5-20(6-8-21)34-15-17-35(18-16-34)24-10-9-23-30-31-25(26(27,28)29)36(23)32-24/h5-8,22H,2-4,9-19H2,1H3.

What are the key properties of 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine?

6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 583.68 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[3-(4-methylsulfonylazepan-1-yl)propoxy]phenyl]piperazin-1-yl]-3-(trifluoromethyl)-7,8-dihydro-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 91157995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).