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

C8H9ClN4OS — CID 66283819

IUPAC6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(SCCCCl)nn12
InChIInChI=1S/C8H9ClN4OS/c9-4-1-5-15-7-3-2-6-10-11-8(14)13(6)12-7/h2-3H,1,4-5H2,(H,11,14)
InChIKeyMGTCPOKYEKXORZ-UHFFFAOYSA-N
MW244.71 g/mol
LogP1.14
Rot. Bonds4

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

6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283819) has the molecular formula C8H9ClN4OS and a molecular weight of 244.71 g/mol. Its IUPAC name is 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283819
Molecular FormulaC8H9ClN4OS
Molecular Weight244.71 g/mol
Exact Mass244.02
IUPAC Name6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESO=c1[nH]nc2ccc(SCCCCl)nn12
InChIInChI=1S/C8H9ClN4OS/c9-4-1-5-15-7-3-2-6-10-11-8(14)13(6)12-7/h2-3H,1,4-5H2,(H,11,14)
InChIKeyMGTCPOKYEKXORZ-UHFFFAOYSA-N
XLogP1.14
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283819) is 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is O=c1[nH]nc2ccc(SCCCCl)nn12.
What is the InChIKey of 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is MGTCPOKYEKXORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4OS/c9-4-1-5-15-7-3-2-6-10-11-8(14)13(6)12-7/h2-3H,1,4-5H2,(H,11,14).
What are the key properties of 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 244.71 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropylsulfanyl)-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).