2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

C18H18FN5O2S — CID 24891925

IUPAC2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1
InChIInChI=1S/C18H18FN5O2S/c19-13-5-3-12(4-6-13)15-7-8-16-21-22-18(24(16)23-15)27-11-17(25)20-10-14-2-1-9-26-14/h3-8,14H,1-2,9-11H2,(H,20,25)
InChIKeyGTCCYOAIYMUKFQ-UHFFFAOYSA-N
MW387.44 g/mol
LogP2.32
Rot. Bonds6

About 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide

2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 24891925) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
PubChem CID24891925
Molecular FormulaC18H18FN5O2S
Molecular Weight387.44 g/mol
Exact Mass387.12
IUPAC Name2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1
InChIInChI=1S/C18H18FN5O2S/c19-13-5-3-12(4-6-13)15-7-8-16-21-22-18(24(16)23-15)27-11-17(25)20-10-14-2-1-9-26-14/h3-8,14H,1-2,9-11H2,(H,20,25)
InChIKeyGTCCYOAIYMUKFQ-UHFFFAOYSA-N
XLogP2.32
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 6416725
2-[(4-methyl[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio]-N-(tetrahydro-2-furanylmethyl)acetamide
CID 2939815
2-((3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 3238623
N-(2-methoxyethyl)-2-[(2-methyl[1,2,4]triazolo[1,5-c]quinazolin-5-yl)thio]acetamide
CID 3238974
2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thio]-N-(2-oxolanylmethyl)acetamide
CID 3245370
2-((5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)thio)-N-((tetrahydrofuran-2-yl)methyl)acetamide
CID 4114707
2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide
CID 6416305
Ethyl 2-[[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]acetate
CID 7117984
2-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 7531643
2-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 7531645
2-[(6-benzyl-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thio]-N-(3-morpholin-4-ylpropyl)acetamide
CID 16193125
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)propanamide
CID 25162836

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide (CID 24891925) is 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1.
What is the InChIKey of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
The InChIKey is GTCCYOAIYMUKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-13-5-3-12(4-6-13)15-7-8-16-21-22-18(24(16)23-15)27-11-17(25)20-10-14-2-1-9-26-14/h3-8,14H,1-2,9-11H2,(H,20,25).
What are the key properties of 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide?
2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 387.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 24891925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).