N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide

C22H18FN5O2S — CID 50785422

About N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide

N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide (PubChem CID 50785422) has the molecular formula C22H18FN5O2S and a molecular weight of 435.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
• PubChem CID: 50785422
• Molecular Formula: C22H18FN5O2S
• Molecular Weight: 435.48 g/mol
• Exact Mass: 435.12
• IUPAC Name: N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide
• SMILES: O=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H18FN5O2S/c23-16-5-2-6-18(12-16)31-21-10-9-19-25-27(22(30)28(19)26-21)13-20(29)24-17-8-7-14-3-1-4-15(14)11-17/h2,5-12H,1,3-4,13H2,(H,24,29)
• InChIKey: DYALTRPHASZHQF-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 81.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.48
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?

The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide (CID 50785422) is N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is O=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)Nc1ccc2c(c1)CCC2.

What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?

The InChIKey is DYALTRPHASZHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O2S/c23-16-5-2-6-18(12-16)31-21-10-9-19-25-27(22(30)28(19)26-21)13-20(29)24-17-8-7-14-3-1-4-15(14)11-17/h2,5-12H,1,3-4,13H2,(H,24,29).

What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide?

N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide has a molecular weight of 435.48 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1H-inden-5-yl)-2-[6-(3-fluorophenyl)sulfanyl-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]acetamide is sourced from PubChem (CID 50785422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).