6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine

C25H16Cl2F3N5O — CID 11993398

About 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine

6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 11993398) has the molecular formula C25H16Cl2F3N5O and a molecular weight of 530.34 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
• PubChem CID: 11993398
• Molecular Formula: C25H16Cl2F3N5O
• Molecular Weight: 530.34 g/mol
• Exact Mass: 529.07
• IUPAC Name: 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine
• SMILES: COc1nc(C(F)(F)F)ccc1Cc1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12
• InChI: InChI=1S/C25H16Cl2F3N5O/c1-36-24-15(8-11-20(31-24)25(28,29)30)12-21-32-33-22-13-18(14-6-9-16(26)10-7-14)23(34-35(21)22)17-4-2-3-5-19(17)27/h2-11,13H,12H2,1H3
• InChIKey: LRTDTQJIEYBCKM-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 65.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.34
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 11993398) is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine.

What is the SMILES notation for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The canonical SMILES for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine is COc1nc(C(F)(F)F)ccc1Cc1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12.

What is the InChIKey of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?

The InChIKey is LRTDTQJIEYBCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F3N5O/c1-36-24-15(8-11-20(31-24)25(28,29)30)12-21-32-33-22-13-18(14-6-9-16(26)10-7-14)23(34-35(21)22)17-4-2-3-5-19(17)27/h2-11,13H,12H2,1H3.

What are the key properties of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine?

6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 530.34 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-3-[[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 11993398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).