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

C15H15ClN4O3S — CID 11257118

IUPAC2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2nnc(-c3cccs3)o2)c(Cl)c1=O
InChIInChI=1S/C15H15ClN4O3S/c1-15(2,3)20-14(21)12(16)9(7-17-20)22-8-11-18-19-13(23-11)10-5-4-6-24-10/h4-7H,8H2,1-3H3
InChIKeyNCOXXXBWOLVQSE-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.34
Rot. Bonds4

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

2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one (PubChem CID 11257118) has the molecular formula C15H15ClN4O3S and a molecular weight of 366.83 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one
PubChem CID11257118
Molecular FormulaC15H15ClN4O3S
Molecular Weight366.83 g/mol
Exact Mass366.06
IUPAC Name2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2nnc(-c3cccs3)o2)c(Cl)c1=O
InChIInChI=1S/C15H15ClN4O3S/c1-15(2,3)20-14(21)12(16)9(7-17-20)22-8-11-18-19-13(23-11)10-5-4-6-24-10/h4-7H,8H2,1-3H3
InChIKeyNCOXXXBWOLVQSE-UHFFFAOYSA-N
XLogP3.34
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(Methoxymethyl)-5-(thiophen-2-YL)-1,3,4-oxadiazole
CID 53017470
4,5-Dichloro-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]pyridazin-3-one
CID 2469934
[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8095481
[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 8095482
(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl acetate
CID 17389035
1-(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 18776592
(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 39939527
1-(5-Thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 55392272

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one (CID 11257118) is 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2nnc(-c3cccs3)o2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one?
The InChIKey is NCOXXXBWOLVQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3S/c1-15(2,3)20-14(21)12(16)9(7-17-20)22-8-11-18-19-13(23-11)10-5-4-6-24-10/h4-7H,8H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one has a molecular weight of 366.83 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methoxy]pyridazin-3-one is sourced from PubChem (CID 11257118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).