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

C9H6N6OS — CID 166635320

IUPAC6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(Sc3ncccn3)nn12
InChIInChI=1S/C9H6N6OS/c16-9-13-12-6-2-3-7(14-15(6)9)17-8-10-4-1-5-11-8/h1-5H,(H,13,16)
InChIKeyZGMVFNIXSMIMHE-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.36
Rot. Bonds2

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

6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 166635320) has the molecular formula C9H6N6OS and a molecular weight of 246.26 g/mol. Its IUPAC name is 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID166635320
Molecular FormulaC9H6N6OS
Molecular Weight246.26 g/mol
Exact Mass246.03
IUPAC Name6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(Sc3ncccn3)nn12
InChIInChI=1S/C9H6N6OS/c16-9-13-12-6-2-3-7(14-15(6)9)17-8-10-4-1-5-11-8/h1-5H,(H,13,16)
InChIKeyZGMVFNIXSMIMHE-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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Related Compounds

6-pyrimidin-4-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
CID 166632520
N'-cyclopentylidene-2-(2-pyrimidinylthio)acetohydrazide
CID 872862
4-Chloro-5-(2-pyrimidinylthio)pyridazine-3(2H)-one
CID 10538051
5-[(pyrimidin-2-ylsulfanyl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 16421664
4,5-bis(pyrimidin-2-ylsulfanyl)-1H-pyridazin-6-one
CID 10710508
5-bromo-4-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one
CID 10826974
4-(aminomethylsulfanyl)-5-pyrimidin-2-ylsulfanyl-1H-pyridazin-6-one
CID 143625751
5-amino-2H-1,2,4-triazin-3-one;pyrimidine
CID 160846555
N-(2-methyl-1-azaprop-1-enyl)-2-pyrimidin-2-ylthioacetamide
CID 4065673
3-(2-aminopyrimidin-4-yl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 80891859
3-(2-aminopyrimidin-4-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 80892603
3-(4-aminopyrimidin-2-yl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 113565370

Frequently Asked Questions

What is the IUPAC name of 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 166635320) is 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(Sc3ncccn3)nn12.
What is the InChIKey of 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is ZGMVFNIXSMIMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N6OS/c16-9-13-12-6-2-3-7(14-15(6)9)17-8-10-4-1-5-11-8/h1-5H,(H,13,16).
What are the key properties of 6-pyrimidin-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-pyrimidin-2-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-2-ylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 166635320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).