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

C22H20FN5O2S — CID 18554183

IUPAC2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H20FN5O2S/c1-2-30-18-9-5-16(6-10-18)22-26-25-19-11-12-21(27-28(19)22)31-14-20(29)24-13-15-3-7-17(23)8-4-15/h3-12H,2,13-14H2,1H3,(H,24,29)
InChIKeyZNZMIFURQHTTMW-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.74
Rot. Bonds8

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

2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 18554183) has the molecular formula C22H20FN5O2S and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID18554183
Molecular FormulaC22H20FN5O2S
Molecular Weight437.50 g/mol
Exact Mass437.13
IUPAC Name2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1
InChIInChI=1S/C22H20FN5O2S/c1-2-30-18-9-5-16(6-10-18)22-26-25-19-11-12-21(27-28(19)22)31-14-20(29)24-13-15-3-7-17(23)8-4-15/h3-12H,2,13-14H2,1H3,(H,24,29)
InChIKeyZNZMIFURQHTTMW-UHFFFAOYSA-N
XLogP3.74
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetyl]amino]acetate
CID 7117984
N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118156
N-[(4-fluorophenyl)methyl]-2-[(3-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 7190507
2-(4-ethoxyphenyl)-N-[2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]oxy]ethyl]acetamide
CID 42109225
2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 6623132
ethyl (2S)-2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]propanoate
CID 7118276
N-(2,5-dimethylphenyl)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7117961
methyl (2S)-2-[[3-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]butanoate
CID 7081018
N-[(2-chlorophenyl)methyl]-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815111
N-cyclohexyl-2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 18554148
2-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetic acid
CID 43935741
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2524634

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 18554183) is 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccc(F)cc4)nn23)cc1.
What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is ZNZMIFURQHTTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2S/c1-2-30-18-9-5-16(6-10-18)22-26-25-19-11-12-21(27-28(19)22)31-14-20(29)24-13-15-3-7-17(23)8-4-15/h3-12H,2,13-14H2,1H3,(H,24,29).
What are the key properties of 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 437.50 g/mol, XLogP of 3.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-ethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 18554183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).