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

C9H12N4OS — CID 22425641

IUPAC6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)(C)Sc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H12N4OS/c1-9(2,3)15-7-5-4-6-10-11-8(14)13(6)12-7/h4-5H,1-3H3,(H,11,14)
InChIKeyHSYRJNZEHYWTGJ-UHFFFAOYSA-N
MW224.29 g/mol
LogP1.31
Rot. Bonds1

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

6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 22425641) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID22425641
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCC(C)(C)Sc1ccc2n[nH]c(=O)n2n1
InChIInChI=1S/C9H12N4OS/c1-9(2,3)15-7-5-4-6-10-11-8(14)13(6)12-7/h4-5H,1-3H3,(H,11,14)
InChIKeyHSYRJNZEHYWTGJ-UHFFFAOYSA-N
XLogP1.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 22425641) is 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is CC(C)(C)Sc1ccc2n[nH]c(=O)n2n1.
What is the InChIKey of 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is HSYRJNZEHYWTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-9(2,3)15-7-5-4-6-10-11-8(14)13(6)12-7/h4-5H,1-3H3,(H,11,14).
What are the key properties of 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 224.29 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylsulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 22425641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).