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

C18H14ClN5O2S — CID 7117900

IUPAC2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)NCc1ccco1
InChIInChI=1S/C18H14ClN5O2S/c19-13-5-3-12(4-6-13)18-22-21-15-7-8-17(23-24(15)18)27-11-16(25)20-10-14-2-1-9-26-14/h1-9H,10-11H2,(H,20,25)
InChIKeyXYEBKPXHAUWZTQ-UHFFFAOYSA-N
MW399.86 g/mol
LogP3.45
Rot. Bonds6

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

2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 7117900) has the molecular formula C18H14ClN5O2S and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
PubChem CID7117900
Molecular FormulaC18H14ClN5O2S
Molecular Weight399.86 g/mol
Exact Mass399.06
IUPAC Name2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
SMILESO=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)NCc1ccco1
InChIInChI=1S/C18H14ClN5O2S/c19-13-5-3-12(4-6-13)18-22-21-15-7-8-17(23-24(15)18)27-11-16(25)20-10-14-2-1-9-26-14/h1-9H,10-11H2,(H,20,25)
InChIKeyXYEBKPXHAUWZTQ-UHFFFAOYSA-N
XLogP3.45
TPSA85.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(furan-2-ylmethyl)-2-[(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)sulfanyl]acetamide
CID 5310234
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2418297
N-[(2-chlorophenyl)methyl]-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 16815111
N-benzyl-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 7118156
2-[[5-(4-chlorophenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 2397651
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 16815054
2-[6-[(4-chlorophenyl)methylsulfanyl]-3-oxo-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-N-(furan-2-ylmethyl)acetamide
CID 50785445
1-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 43935721
2-[[4-amino-5-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethylcarbamoyl)acetamide
CID 7170264
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 43935477
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 43935472
1-(azepan-1-yl)-2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]ethanone
CID 7117883

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide (CID 7117900) is 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is O=C(CSc1ccc2nnc(-c3ccc(Cl)cc3)n2n1)NCc1ccco1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is XYEBKPXHAUWZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2S/c19-13-5-3-12(4-6-13)18-22-21-15-7-8-17(23-24(15)18)27-11-16(25)20-10-14-2-1-9-26-14/h1-9H,10-11H2,(H,20,25).
What are the key properties of 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide?
2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 399.86 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 7117900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).