2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one

C13H22ClN3O2S — CID 106248206

IUPAC2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(C)(O)CSC)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3O2S/c1-4-5-6-17-12(18)11(14)10(7-16-17)15-8-13(2,19)9-20-3/h7,15,19H,4-6,8-9H2,1-3H3
InChIKeyPMTZPPPQHXURAC-UHFFFAOYSA-N
MW319.86 g/mol
LogP2.22
Rot. Bonds8

About 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one

2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one (PubChem CID 106248206) has the molecular formula C13H22ClN3O2S and a molecular weight of 319.86 g/mol. Its IUPAC name is 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one.

Molecular Properties

Compound Name2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
PubChem CID106248206
Molecular FormulaC13H22ClN3O2S
Molecular Weight319.86 g/mol
Exact Mass319.11
IUPAC Name2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
SMILESCCCCn1ncc(NCC(C)(O)CSC)c(Cl)c1=O
InChIInChI=1S/C13H22ClN3O2S/c1-4-5-6-17-12(18)11(14)10(7-16-17)15-8-13(2,19)9-20-3/h7,15,19H,4-6,8-9H2,1-3H3
InChIKeyPMTZPPPQHXURAC-UHFFFAOYSA-N
XLogP2.22
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.86
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-4-chloro-5-[(2-methyl-2-methylsulfanylpropyl)amino]pyridazin-3-one
CID 114442319
2-butyl-4-chloro-5-(2-hydroxyethylamino)pyridazin-3-one
CID 114432696
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168
2-butyl-4-chloro-5-[(3-ethyl-2-hydroxypentyl)amino]pyridazin-3-one
CID 106287447
2-butyl-4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440306
2-butyl-4-chloro-5-[2-(methylamino)ethylamino]pyridazin-3-one
CID 114444552
2-butyl-4-chloro-5-(3,3,3-trifluoropropylamino)pyridazin-3-one
CID 114437610
5-(3-aminopropylamino)-2-butyl-4-chloropyridazin-3-one
CID 114444467
N-[2-[(1-butyl-5-chloro-6-oxopyridazin-4-yl)amino]ethyl]acetamide
CID 114433549
2-butyl-4-chloro-5-(4-methylsulfanylbutan-2-ylamino)pyridazin-3-one
CID 114442233
2-butyl-4-chloro-5-(4-methylpentylamino)pyridazin-3-one
CID 114434651
2-butyl-4-chloro-5-(propan-2-ylamino)pyridazin-3-one
CID 114431308

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The IUPAC name of 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one (CID 106248206) is 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one.
What is the SMILES notation for 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The canonical SMILES for 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one is CCCCn1ncc(NCC(C)(O)CSC)c(Cl)c1=O.
What is the InChIKey of 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
The InChIKey is PMTZPPPQHXURAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O2S/c1-4-5-6-17-12(18)11(14)10(7-16-17)15-8-13(2,19)9-20-3/h7,15,19H,4-6,8-9H2,1-3H3.
What are the key properties of 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one?
2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one has a molecular weight of 319.86 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-5-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one is sourced from PubChem (CID 106248206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).