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

C20H19N5O2S — CID 7543102

IUPAC2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCc1ccc(-c2ccc3nnc(SCC(=O)NCc4ccco4)n3n2)cc1
InChIInChI=1S/C20H19N5O2S/c1-2-14-5-7-15(8-6-14)17-9-10-18-22-23-20(25(18)24-17)28-13-19(26)21-12-16-4-3-11-27-16/h3-11H,2,12-13H2,1H3,(H,21,26)
InChIKeyOXFANTXAKQQTFT-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.36
Rot. Bonds7

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

2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 7543102) has the molecular formula C20H19N5O2S and a molecular weight of 393.47 g/mol. Its IUPAC name is 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID7543102
Molecular FormulaC20H19N5O2S
Molecular Weight393.47 g/mol
Exact Mass393.13
IUPAC Name2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESCCc1ccc(-c2ccc3nnc(SCC(=O)NCc4ccco4)n3n2)cc1
InChIInChI=1S/C20H19N5O2S/c1-2-14-5-7-15(8-6-14)17-9-10-18-22-23-20(25(18)24-17)28-13-19(26)21-12-16-4-3-11-27-16/h3-11H,2,12-13H2,1H3,(H,21,26)
InChIKeyOXFANTXAKQQTFT-UHFFFAOYSA-N
XLogP3.36
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-yl)acetamide
CID 43971533
N-(furan-2-yl)-2-[[6-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971528
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 18572253
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 40982471
N-(furan-2-yl)-2-[[6-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 43971521
N-(1,3-benzodioxol-5-ylmethyl)-2-[[6-(4-phenylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 40982055
2-[[4-[(2S)-butan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 52509273
N-[(2-methoxyphenyl)methyl]-2-[(6-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531235
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 7117900
N-[(4-methylphenyl)methyl]-2-[[6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]acetamide
CID 16802739
N-(4-ethylphenyl)-2-[(6-pyridin-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]acetamide
CID 7531931
2-[[6-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 40982205

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 7543102) is 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is CCc1ccc(-c2ccc3nnc(SCC(=O)NCc4ccco4)n3n2)cc1.
What is the InChIKey of 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is OXFANTXAKQQTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2S/c1-2-14-5-7-15(8-6-14)17-9-10-18-22-23-20(25(18)24-17)28-13-19(26)21-12-16-4-3-11-27-16/h3-11H,2,12-13H2,1H3,(H,21,26).
What are the key properties of 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 393.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-ethylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 7543102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).