1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone

C22H18FN5OS — CID 12006015

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)N1CCCc2ccccc21
InChIInChI=1S/C22H18FN5OS/c23-17-8-3-6-16(13-17)22-25-24-19-10-11-20(26-28(19)22)30-14-21(29)27-12-4-7-15-5-1-2-9-18(15)27/h1-3,5-6,8-11,13H,4,7,12,14H2
InChIKeyXBPLTFIKHVYSDD-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.00
Rot. Bonds4

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone (PubChem CID 12006015) has the molecular formula C22H18FN5OS and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
PubChem CID12006015
Molecular FormulaC22H18FN5OS
Molecular Weight419.49 g/mol
Exact Mass419.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
SMILESO=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)N1CCCc2ccccc21
InChIInChI=1S/C22H18FN5OS/c23-17-8-3-6-16(13-17)22-25-24-19-10-11-20(26-28(19)22)30-14-21(29)27-12-4-7-15-5-1-2-9-18(15)27/h1-3,5-6,8-11,13H,4,7,12,14H2
InChIKeyXBPLTFIKHVYSDD-UHFFFAOYSA-N
XLogP4.00
TPSA63.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydroindol-1-yl)-2-[(3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 7117781
1-(2,3-dihydroindol-1-yl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]ethanone
CID 5310331
N-(3-fluorophenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118041
1-(2,3-dihydroindol-1-yl)-2-[[4-ethyl-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 6500629
2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 7118034
N-(3,5-dimethylphenyl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118038
2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1179059
6-[(2-chlorophenyl)methylsulfanyl]-3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 43935679
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1169663
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylethanone
CID 7502636
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 60519630

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone (CID 12006015) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone is O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
The InChIKey is XBPLTFIKHVYSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5OS/c23-17-8-3-6-16(13-17)22-25-24-19-10-11-20(26-28(19)22)30-14-21(29)27-12-4-7-15-5-1-2-9-18(15)27/h1-3,5-6,8-11,13H,4,7,12,14H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone has a molecular weight of 419.49 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[3-(3-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone is sourced from PubChem (CID 12006015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).