8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C24H15Cl2F3N6O2 — CID 71099076

About 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 71099076) has the molecular formula C24H15Cl2F3N6O2 and a molecular weight of 547.32 g/mol. Its IUPAC name is 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

• Compound Name: 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• PubChem CID: 71099076
• Molecular Formula: C24H15Cl2F3N6O2
• Molecular Weight: 547.32 g/mol
• Exact Mass: 546.06
• IUPAC Name: 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• SMILES: COc1ncc(-c2c(-c3ccc(Cl)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)cc1Cl
• InChI: InChI=1S/C24H15Cl2F3N6O2/c1-37-22-18(26)8-15(10-31-22)20-17(14-3-5-16(25)6-4-14)11-32-35-21(20)33-34(23(35)36)12-13-2-7-19(30-9-13)24(27,28)29/h2-11H,12H2,1H3
• InChIKey: UCRQSLMUHOONOA-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.32
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The IUPAC name of 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 71099076) is 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

What is the SMILES notation for 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The canonical SMILES for 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is COc1ncc(-c2c(-c3ccc(Cl)cc3)cnn3c(=O)n(Cc4ccc(C(F)(F)F)nc4)nc23)cc1Cl.

What is the InChIKey of 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The InChIKey is UCRQSLMUHOONOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2F3N6O2/c1-37-22-18(26)8-15(10-31-22)20-17(14-3-5-16(25)6-4-14)11-32-35-21(20)33-34(23(35)36)12-13-2-7-19(30-9-13)24(27,28)29/h2-11H,12H2,1H3.

What are the key properties of 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 547.32 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-6-methoxy-3-pyridinyl)-7-(4-chlorophenyl)-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 71099076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).