2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one

C19H19ClN2OS — CID 22358176

IUPAC2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2cccc3ccccc23)c(Cl)c1=O
InChIInChI=1S/C19H19ClN2OS/c1-19(2,3)22-18(23)17(20)16(11-21-22)24-12-14-9-6-8-13-7-4-5-10-15(13)14/h4-11H,12H2,1-3H3
InChIKeyPACXNPGVXSIDPB-UHFFFAOYSA-N
MW358.89 g/mol
LogP5.10
Rot. Bonds3

About 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one

2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one (PubChem CID 22358176) has the molecular formula C19H19ClN2OS and a molecular weight of 358.89 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
PubChem CID22358176
Molecular FormulaC19H19ClN2OS
Molecular Weight358.89 g/mol
Exact Mass358.09
IUPAC Name2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2cccc3ccccc23)c(Cl)c1=O
InChIInChI=1S/C19H19ClN2OS/c1-19(2,3)22-18(23)17(20)16(11-21-22)24-12-14-9-6-8-13-7-4-5-10-15(13)14/h4-11H,12H2,1-3H3
InChIKeyPACXNPGVXSIDPB-UHFFFAOYSA-N
XLogP5.10
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.89
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one (CID 22358176) is 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one is CC(C)(C)n1ncc(SCc2cccc3ccccc23)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one?
The InChIKey is PACXNPGVXSIDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2OS/c1-19(2,3)22-18(23)17(20)16(11-21-22)24-12-14-9-6-8-13-7-4-5-10-15(13)14/h4-11H,12H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one?
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one has a molecular weight of 358.89 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one is sourced from PubChem (CID 22358176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).