4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid

C26H16ClF3N4O3 — CID 59716887

About 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid

4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid (PubChem CID 59716887) has the molecular formula C26H16ClF3N4O3 and a molecular weight of 524.89 g/mol. Its IUPAC name is 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid
• PubChem CID: 59716887
• Molecular Formula: C26H16ClF3N4O3
• Molecular Weight: 524.89 g/mol
• Exact Mass: 524.09
• IUPAC Name: 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)cc4)nc3c2-c2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C26H16ClF3N4O3/c27-20-11-7-17(8-12-20)22-21(16-3-5-18(6-4-16)24(35)36)13-31-34-23(22)32-33(25(34)37)14-15-1-9-19(10-2-15)26(28,29)30/h1-13H,14H2,(H,35,36)
• InChIKey: LXIMESLZRDVRAI-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 89.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.89
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid?

The IUPAC name of 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid (CID 59716887) is 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid.

What is the SMILES notation for 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid?

The canonical SMILES for 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid is O=C(O)c1ccc(-c2cnn3c(=O)n(Cc4ccc(C(F)(F)F)cc4)nc3c2-c2ccc(Cl)cc2)cc1.

What is the InChIKey of 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid?

The InChIKey is LXIMESLZRDVRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16ClF3N4O3/c27-20-11-7-17(8-12-20)22-21(16-3-5-18(6-4-16)24(35)36)13-31-34-23(22)32-33(25(34)37)14-15-1-9-19(10-2-15)26(28,29)30/h1-13H,14H2,(H,35,36).

What are the key properties of 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid?

4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid has a molecular weight of 524.89 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(4-chlorophenyl)-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]benzoic acid is sourced from PubChem (CID 59716887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).