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

C12H10N4O2S — CID 166632548

IUPAC6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C12H10N4O2S/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
InChIKeyBYTWBAHBRJBMJA-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.58
Rot. Bonds3

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

6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (PubChem CID 166632548) has the molecular formula C12H10N4O2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
PubChem CID166632548
Molecular FormulaC12H10N4O2S
Molecular Weight274.31 g/mol
Exact Mass274.05
IUPAC Name6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
SMILESCOc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1
InChIInChI=1S/C12H10N4O2S/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
InChIKeyBYTWBAHBRJBMJA-UHFFFAOYSA-N
XLogP1.58
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The IUPAC name of 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one (CID 166632548) is 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one.
What is the SMILES notation for 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The canonical SMILES for 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is COc1cccc(Sc2ccc3n[nH]c(=O)n3n2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
The InChIKey is BYTWBAHBRJBMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2S/c1-18-8-3-2-4-9(7-8)19-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17).
What are the key properties of 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one?
6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one has a molecular weight of 274.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one is sourced from PubChem (CID 166632548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).