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

C13H22ClN3OS — CID 114438330

IUPAC4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCSCC(C)CNc1cnn(CC(C)C)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3OS/c1-9(2)7-17-13(18)12(14)11(6-16-17)15-5-10(3)8-19-4/h6,9-10,15H,5,7-8H2,1-4H3
InChIKeyKTLRSAZQNVMYCS-UHFFFAOYSA-N
MW303.86 g/mol
LogP2.96
Rot. Bonds7

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

4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one (PubChem CID 114438330) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one
PubChem CID114438330
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one
SMILESCSCC(C)CNc1cnn(CC(C)C)c(=O)c1Cl
InChIInChI=1S/C13H22ClN3OS/c1-9(2)7-17-13(18)12(14)11(6-16-17)15-5-10(3)8-19-4/h6,9-10,15H,5,7-8H2,1-4H3
InChIKeyKTLRSAZQNVMYCS-UHFFFAOYSA-N
XLogP2.96
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-methyl-3-methylsulfanylpropyl)amino]pyridazin-3-one
CID 114438333
4-chloro-5-(ethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114431758
4-chloro-5-(2-ethoxypropylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114442227
4-chloro-5-[2-(2-hydroxyethyl)pentylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106115759
4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]-2-(2-methylpropyl)pyridazin-3-one
CID 114440326
4-chloro-5-(3-fluoropropylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114266993
4-chloro-5-[2-(ethylamino)ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 114444576
4-chloro-2-(2-methylpropyl)-5-[(2,2,3,3-tetramethylcyclopropyl)methylamino]pyridazin-3-one
CID 114440008
4-chloro-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136715
N-[2-[[5-chloro-1-(2-methylpropyl)-6-oxopyridazin-4-yl]amino]ethyl]methanesulfonamide
CID 114433515
4-chloro-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethylamino)pyridazin-3-one
CID 114436460
4-chloro-2-(2-methylpropyl)-5-(2-phenylethylamino)pyridazin-3-one
CID 114432372

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one (CID 114438330) is 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one is CSCC(C)CNc1cnn(CC(C)C)c(=O)c1Cl.
What is the InChIKey of 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one?
The InChIKey is KTLRSAZQNVMYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-9(2)7-17-13(18)12(14)11(6-16-17)15-5-10(3)8-19-4/h6,9-10,15H,5,7-8H2,1-4H3.
What are the key properties of 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one?
4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one has a molecular weight of 303.86 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(2-methyl-3-methylsulfanylpropyl)amino]-2-(2-methylpropyl)pyridazin-3-one is sourced from PubChem (CID 114438330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).