1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone

C17H12N4OS2 — CID 7531882

IUPAC1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(-c3cccs3)nn12)c1ccccc1
InChIInChI=1S/C17H12N4OS2/c22-14(12-5-2-1-3-6-12)11-24-17-19-18-16-9-8-13(20-21(16)17)15-7-4-10-23-15/h1-10H,11H2
InChIKeyMCQIUPXSCBJCHH-UHFFFAOYSA-N
MW352.44 g/mol
LogP3.83
Rot. Bonds5

About 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone

1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (PubChem CID 7531882) has the molecular formula C17H12N4OS2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
PubChem CID7531882
Molecular FormulaC17H12N4OS2
Molecular Weight352.44 g/mol
Exact Mass352.05
IUPAC Name1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1nnc2ccc(-c3cccs3)nn12)c1ccccc1
InChIInChI=1S/C17H12N4OS2/c22-14(12-5-2-1-3-6-12)11-24-17-19-18-16-9-8-13(20-21(16)17)15-7-4-10-23-15/h1-10H,11H2
InChIKeyMCQIUPXSCBJCHH-UHFFFAOYSA-N
XLogP3.83
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone (CID 7531882) is 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is O=C(CSc1nnc2ccc(-c3cccs3)nn12)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
The InChIKey is MCQIUPXSCBJCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4OS2/c22-14(12-5-2-1-3-6-12)11-24-17-19-18-16-9-8-13(20-21(16)17)15-7-4-10-23-15/h1-10H,11H2.
What are the key properties of 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone?
1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone has a molecular weight of 352.44 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 7531882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).