2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one

C17H17ClN4O2S — CID 11068850

IUPAC2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2nnc(-c3ccccc3)o2)c(Cl)c1=O
InChIInChI=1S/C17H17ClN4O2S/c1-17(2,3)22-16(23)14(18)12(9-19-22)25-10-13-20-21-15(24-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyVQWNCKFOMFICDR-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.99
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one (PubChem CID 11068850) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one
PubChem CID11068850
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2nnc(-c3ccccc3)o2)c(Cl)c1=O
InChIInChI=1S/C17H17ClN4O2S/c1-17(2,3)22-16(23)14(18)12(9-19-22)25-10-13-20-21-15(24-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3
InChIKeyVQWNCKFOMFICDR-UHFFFAOYSA-N
XLogP3.99
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one (CID 11068850) is 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2nnc(-c3ccccc3)o2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one?
The InChIKey is VQWNCKFOMFICDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c1-17(2,3)22-16(23)14(18)12(9-19-22)25-10-13-20-21-15(24-13)11-7-5-4-6-8-11/h4-9H,10H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one has a molecular weight of 376.87 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 11068850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).