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

C9H11ClN4O3S — CID 66283821

IUPAC6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(CCl)CS(=O)(=O)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H11ClN4O3S/c1-6(4-10)5-18(16,17)8-3-2-7-11-12-9(15)14(7)13-8/h2-3,6H,4-5H2,1H3,(H,12,15)
InChIKeyYQJRFPTWFFKWHR-UHFFFAOYSA-N
MW290.73 g/mol
LogP0.07
Rot. Bonds4

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

6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 66283821) has the molecular formula C9H11ClN4O3S and a molecular weight of 290.73 g/mol. Its IUPAC name is 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID66283821
Molecular FormulaC9H11ClN4O3S
Molecular Weight290.73 g/mol
Exact Mass290.02
IUPAC Name6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(CCl)CS(=O)(=O)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H11ClN4O3S/c1-6(4-10)5-18(16,17)8-3-2-7-11-12-9(15)14(7)13-8/h2-3,6H,4-5H2,1H3,(H,12,15)
InChIKeyYQJRFPTWFFKWHR-UHFFFAOYSA-N
XLogP0.07
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.73
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 66283821) is 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(CCl)CS(=O)(=O)c1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is YQJRFPTWFFKWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O3S/c1-6(4-10)5-18(16,17)8-3-2-7-11-12-9(15)14(7)13-8/h2-3,6H,4-5H2,1H3,(H,12,15).
What are the key properties of 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 290.73 g/mol, XLogP of 0.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-2-methylpropyl)sulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 66283821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).