6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C12H9ClN4OS — CID 45030919

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(SCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C12H9ClN4OS/c13-9-3-1-8(2-4-9)7-19-11-6-5-10-14-15-12(18)17(10)16-11/h1-6H,7H2,(H,15,18)
InChIKeyKZYBZHDEQZYORG-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.36
Rot. Bonds3

About 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 45030919) has the molecular formula C12H9ClN4OS and a molecular weight of 292.75 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID45030919
Molecular FormulaC12H9ClN4OS
Molecular Weight292.75 g/mol
Exact Mass292.02
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(SCc3ccc(Cl)cc3)nn12
InChIInChI=1S/C12H9ClN4OS/c13-9-3-1-8(2-4-9)7-19-11-6-5-10-14-15-12(18)17(10)16-11/h1-6H,7H2,(H,15,18)
InChIKeyKZYBZHDEQZYORG-UHFFFAOYSA-N
XLogP2.36
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 45030919) is 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(SCc3ccc(Cl)cc3)nn12.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is KZYBZHDEQZYORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4OS/c13-9-3-1-8(2-4-9)7-19-11-6-5-10-14-15-12(18)17(10)16-11/h1-6H,7H2,(H,15,18).
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 292.75 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 45030919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).