4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one

C14H14Cl3N3OS — CID 133311873

IUPAC4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one
SMILESCSCC(C)Nc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C14H14Cl3N3OS/c1-8(7-22-2)19-12-4-3-9(5-10(12)15)20-14(21)13(17)11(16)6-18-20/h3-6,8,19H,7H2,1-2H3
InChIKeyYCERETVPPSVMFI-UHFFFAOYSA-N
MW378.71 g/mol
LogP4.36
Rot. Bonds5

About 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one (PubChem CID 133311873) has the molecular formula C14H14Cl3N3OS and a molecular weight of 378.71 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one
PubChem CID133311873
Molecular FormulaC14H14Cl3N3OS
Molecular Weight378.71 g/mol
Exact Mass376.99
IUPAC Name4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one
SMILESCSCC(C)Nc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1Cl
InChIInChI=1S/C14H14Cl3N3OS/c1-8(7-22-2)19-12-4-3-9(5-10(12)15)20-14(21)13(17)11(16)6-18-20/h3-6,8,19H,7H2,1-2H3
InChIKeyYCERETVPPSVMFI-UHFFFAOYSA-N
XLogP4.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.71
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one (CID 133311873) is 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one is CSCC(C)Nc1ccc(-n2ncc(Cl)c(Cl)c2=O)cc1Cl.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one?
The InChIKey is YCERETVPPSVMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3N3OS/c1-8(7-22-2)19-12-4-3-9(5-10(12)15)20-14(21)13(17)11(16)6-18-20/h3-6,8,19H,7H2,1-2H3.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one has a molecular weight of 378.71 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one is sourced from PubChem (CID 133311873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).