5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one

C8H12ClN3O2S — CID 115631406

IUPAC5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one
SMILESCS(=O)CCCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2S/c1-15(14)4-2-3-10-6-5-11-12-8(13)7(6)9/h5H,2-4H2,1H3,(H2,10,12,13)
InChIKeyNQOHFPDCEIMFND-UHFFFAOYSA-N
MW249.72 g/mol
LogP0.60
Rot. Bonds5

About 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one

5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one (PubChem CID 115631406) has the molecular formula C8H12ClN3O2S and a molecular weight of 249.72 g/mol. Its IUPAC name is 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one
PubChem CID115631406
Molecular FormulaC8H12ClN3O2S
Molecular Weight249.72 g/mol
Exact Mass249.03
IUPAC Name5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one
SMILESCS(=O)CCCNc1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H12ClN3O2S/c1-15(14)4-2-3-10-6-5-11-12-8(13)7(6)9/h5H,2-4H2,1H3,(H2,10,12,13)
InChIKeyNQOHFPDCEIMFND-UHFFFAOYSA-N
XLogP0.60
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.72
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one (CID 115631406) is 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one is CS(=O)CCCNc1cn[nH]c(=O)c1Cl.
What is the InChIKey of 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one?
The InChIKey is NQOHFPDCEIMFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O2S/c1-15(14)4-2-3-10-6-5-11-12-8(13)7(6)9/h5H,2-4H2,1H3,(H2,10,12,13).
What are the key properties of 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one?
5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one has a molecular weight of 249.72 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylsulfinylpropylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 115631406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).