2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one

C16H19ClN2OS — CID 22358119

IUPAC2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C16H19ClN2OS/c1-16(2,3)19-15(20)14(17)13(11-18-19)21-10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyHRJGQWZIYISPDJ-UHFFFAOYSA-N
MW322.86 g/mol
LogP3.99
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one

2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one (PubChem CID 22358119) has the molecular formula C16H19ClN2OS and a molecular weight of 322.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
PubChem CID22358119
Molecular FormulaC16H19ClN2OS
Molecular Weight322.86 g/mol
Exact Mass322.09
IUPAC Name2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCCc2ccccc2)c(Cl)c1=O
InChIInChI=1S/C16H19ClN2OS/c1-16(2,3)19-15(20)14(17)13(11-18-19)21-10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
InChIKeyHRJGQWZIYISPDJ-UHFFFAOYSA-N
XLogP3.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.86
LogP ≤ 53.99
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-(2-phenylethylsulfanyl)pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one (CID 22358119) is 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one is CC(C)(C)n1ncc(SCCc2ccccc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one?
The InChIKey is HRJGQWZIYISPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2OS/c1-16(2,3)19-15(20)14(17)13(11-18-19)21-10-9-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one?
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one has a molecular weight of 322.86 g/mol, XLogP of 3.99, 4 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-(2-phenylethylsulfanyl)pyridazin-3-one is sourced from PubChem (CID 22358119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).