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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(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
SMILESO=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)Nc1ccc2c(c1)CCC2
InChIInChI=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)
InChIKeyDYALTRPHASZHQF-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.31
Rot. Bonds5

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 NameN-(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 CID50785422
Molecular FormulaC22H18FN5O2S
Molecular Weight435.48 g/mol
Exact Mass435.12
IUPAC NameN-(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
SMILESO=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)Nc1ccc2c(c1)CCC2
InChIInChI=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)
InChIKeyDYALTRPHASZHQF-UHFFFAOYSA-N
XLogP3.31
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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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).

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