7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

C24H16ClF3N6O3 — CID 71197880

About 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione

7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (PubChem CID 71197880) has the molecular formula C24H16ClF3N6O3 and a molecular weight of 528.88 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
• PubChem CID: 71197880
• Molecular Formula: C24H16ClF3N6O3
• Molecular Weight: 528.88 g/mol
• Exact Mass: 528.09
• IUPAC Name: 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione
• SMILES: Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2cc[n+]([O-])cc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21
• InChI: InChI=1S/C24H16ClF3N6O3/c1-31-22(35)20(15-3-5-17(25)6-4-15)19(16-8-10-32(37)11-9-16)21-30-33(23(36)34(21)31)13-14-2-7-18(29-12-14)24(26,27)28/h2-12H,13H2,1H3
• InChIKey: XDSMFRYNKUPFRH-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 101.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.88
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?

The IUPAC name of 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione (CID 71197880) is 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione.

What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?

The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is Cn1c(=O)c(-c2ccc(Cl)cc2)c(-c2cc[n+]([O-])cc2)c2nn(Cc3ccc(C(F)(F)F)nc3)c(=O)n21.

What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?

The InChIKey is XDSMFRYNKUPFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N6O3/c1-31-22(35)20(15-3-5-17(25)6-4-15)19(16-8-10-32(37)11-9-16)21-30-33(23(36)34(21)31)13-14-2-7-18(29-12-14)24(26,27)28/h2-12H,13H2,1H3.

What are the key properties of 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione?

7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione has a molecular weight of 528.88 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-5-methyl-8-(1-oxidopyridin-1-ium-4-yl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine-3,6-dione is sourced from PubChem (CID 71197880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).