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

C17H16Cl2N4O2S — CID 10938510

IUPAC2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1=O
InChIInChI=1S/C17H16Cl2N4O2S/c1-17(2,3)23-16(24)14(19)12(8-20-23)26-9-13-21-22-15(25-13)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3
InChIKeyISHTWCMVDABWCE-UHFFFAOYSA-N
MW411.31 g/mol
LogP4.65
Rot. Bonds4

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

2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one (PubChem CID 10938510) has the molecular formula C17H16Cl2N4O2S and a molecular weight of 411.31 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one
PubChem CID10938510
Molecular FormulaC17H16Cl2N4O2S
Molecular Weight411.31 g/mol
Exact Mass410.04
IUPAC Name2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1=O
InChIInChI=1S/C17H16Cl2N4O2S/c1-17(2,3)23-16(24)14(19)12(8-20-23)26-9-13-21-22-15(25-13)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3
InChIKeyISHTWCMVDABWCE-UHFFFAOYSA-N
XLogP4.65
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.31
LogP ≤ 54.65
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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one (CID 10938510) is 2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2nnc(-c3ccc(Cl)cc3)o2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one?
The InChIKey is ISHTWCMVDABWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N4O2S/c1-17(2,3)23-16(24)14(19)12(8-20-23)26-9-13-21-22-15(25-13)10-4-6-11(18)7-5-10/h4-8H,9H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one has a molecular weight of 411.31 g/mol, XLogP of 4.65, 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-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 10938510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).