7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C25H17ClF3N5O2 — CID 59716524

About 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one

7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 59716524) has the molecular formula C25H17ClF3N5O2 and a molecular weight of 511.89 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• PubChem CID: 59716524
• Molecular Formula: C25H17ClF3N5O2
• Molecular Weight: 511.89 g/mol
• Exact Mass: 511.10
• IUPAC Name: 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one
• SMILES: O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(OCc3ccncc3)c(-c3ccc(Cl)cc3)cnn12
• InChI: InChI=1S/C25H17ClF3N5O2/c26-20-7-3-18(4-8-20)21-13-31-34-23(22(21)36-15-17-9-11-30-12-10-17)32-33(24(34)35)14-16-1-5-19(6-2-16)25(27,28)29/h1-13H,14-15H2
• InChIKey: MMSLZEYWBPRECN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.89
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The IUPAC name of 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 59716524) is 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

What is the SMILES notation for 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The canonical SMILES for 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1n(Cc2ccc(C(F)(F)F)cc2)nc2c(OCc3ccncc3)c(-c3ccc(Cl)cc3)cnn12.

What is the InChIKey of 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

The InChIKey is MMSLZEYWBPRECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF3N5O2/c26-20-7-3-18(4-8-20)21-13-31-34-23(22(21)36-15-17-9-11-30-12-10-17)32-33(24(34)35)14-16-1-5-19(6-2-16)25(27,28)29/h1-13H,14-15H2.

What are the key properties of 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one?

7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 511.89 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-8-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 59716524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).