6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C11H9N5OS — CID 166633373

IUPAC6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccnc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C11H9N5OS/c1-7-4-5-12-10(6-7)18-9-3-2-8-13-14-11(17)16(8)15-9/h2-6H,1H3,(H,14,17)
InChIKeyQDCWVLNNNBSOTB-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.27
Rot. Bonds2

About 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 166633373) has the molecular formula C11H9N5OS and a molecular weight of 259.29 g/mol. Its IUPAC name is 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID166633373
Molecular FormulaC11H9N5OS
Molecular Weight259.29 g/mol
Exact Mass259.05
IUPAC Name6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCc1ccnc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C11H9N5OS/c1-7-4-5-12-10(6-7)18-9-3-2-8-13-14-11(17)16(8)15-9/h2-6H,1H3,(H,14,17)
InChIKeyQDCWVLNNNBSOTB-UHFFFAOYSA-N
XLogP1.27
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 166633373) is 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is Cc1ccnc(Sc2ccc3n[nH]c(=O)n3n2)c1.
What is the InChIKey of 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is QDCWVLNNNBSOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5OS/c1-7-4-5-12-10(6-7)18-9-3-2-8-13-14-11(17)16(8)15-9/h2-6H,1H3,(H,14,17).
What are the key properties of 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 259.29 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methyl-2-pyridinyl)sulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 166633373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).