6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C9H6N6OS — CID 166632520

IUPAC6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(Sc3ccncn3)nn12
InChIInChI=1S/C9H6N6OS/c16-9-13-12-6-1-2-8(14-15(6)9)17-7-3-4-10-5-11-7/h1-5H,(H,13,16)
InChIKeyDBKWJTXETRMFQC-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.36
Rot. Bonds2

About 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 166632520) has the molecular formula C9H6N6OS and a molecular weight of 246.26 g/mol. Its IUPAC name is 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID166632520
Molecular FormulaC9H6N6OS
Molecular Weight246.26 g/mol
Exact Mass246.03
IUPAC Name6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(Sc3ccncn3)nn12
InChIInChI=1S/C9H6N6OS/c16-9-13-12-6-1-2-8(14-15(6)9)17-7-3-4-10-5-11-7/h1-5H,(H,13,16)
InChIKeyDBKWJTXETRMFQC-UHFFFAOYSA-N
XLogP0.36
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 166632520) is 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(Sc3ccncn3)nn12.
What is the InChIKey of 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is DBKWJTXETRMFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6OS/c16-9-13-12-6-1-2-8(14-15(6)9)17-7-3-4-10-5-11-7/h1-5H,(H,13,16).
What are the key properties of 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 246.26 g/mol, XLogP of 0.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 166632520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).