6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

C9H12N4O3S — CID 22425639

IUPAC6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)(C)S(=O)(=O)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H12N4O3S/c1-9(2,3)17(15,16)7-5-4-6-10-11-8(14)13(6)12-7/h4-5H,1-3H3,(H,11,14)
InChIKeySKZLLFUNSVKICK-UHFFFAOYSA-N
MW256.29 g/mol
LogP-0.01
Rot. Bonds1

About 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one

6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 22425639) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID22425639
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Name6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)(C)S(=O)(=O)c1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H12N4O3S/c1-9(2,3)17(15,16)7-5-4-6-10-11-8(14)13(6)12-7/h4-5H,1-3H3,(H,11,14)
InChIKeySKZLLFUNSVKICK-UHFFFAOYSA-N
XLogP-0.01
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 22425639) is 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(C)(C)S(=O)(=O)c1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is SKZLLFUNSVKICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-9(2,3)17(15,16)7-5-4-6-10-11-8(14)13(6)12-7/h4-5H,1-3H3,(H,11,14).
What are the key properties of 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 256.29 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfonyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 22425639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).