5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one

C12H18BrN3O2S — CID 114442342

IUPAC5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one
SMILESCS(=O)CCNc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C12H18BrN3O2S/c1-19(18)6-5-14-11-10(13)7-15-16(12(11)17)8-9-3-2-4-9/h7,9,14H,2-6,8H2,1H3
InChIKeyGXVMBDGTALPHLY-UHFFFAOYSA-N
MW348.27 g/mol
LogP1.60
Rot. Bonds6

About 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one

5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one (PubChem CID 114442342) has the molecular formula C12H18BrN3O2S and a molecular weight of 348.27 g/mol. Its IUPAC name is 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one
PubChem CID114442342
Molecular FormulaC12H18BrN3O2S
Molecular Weight348.27 g/mol
Exact Mass347.03
IUPAC Name5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one
SMILESCS(=O)CCNc1c(Br)cnn(CC2CCC2)c1=O
InChIInChI=1S/C12H18BrN3O2S/c1-19(18)6-5-14-11-10(13)7-15-16(12(11)17)8-9-3-2-4-9/h7,9,14H,2-6,8H2,1H3
InChIKeyGXVMBDGTALPHLY-UHFFFAOYSA-N
XLogP1.60
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one?
The IUPAC name of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one (CID 114442342) is 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one.
What is the SMILES notation for 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one?
The canonical SMILES for 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one is CS(=O)CCNc1c(Br)cnn(CC2CCC2)c1=O.
What is the InChIKey of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one?
The InChIKey is GXVMBDGTALPHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2S/c1-19(18)6-5-14-11-10(13)7-15-16(12(11)17)8-9-3-2-4-9/h7,9,14H,2-6,8H2,1H3.
What are the key properties of 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one?
5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one has a molecular weight of 348.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(cyclobutylmethyl)-4-(2-methylsulfinylethylamino)pyridazin-3-one is sourced from PubChem (CID 114442342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).