5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole

C21H17BrN4OS — CID 46329570

IUPAC5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1
InChIInChI=1S/C21H17BrN4OS/c1-2-14-3-5-16(6-4-14)21-23-19(27-26-21)13-28-20-12-11-18(24-25-20)15-7-9-17(22)10-8-15/h3-12H,2,13H2,1H3
InChIKeyNKTLETLJZSBUHU-UHFFFAOYSA-N
MW453.37 g/mol
LogP5.81
Rot. Bonds6

About 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole

5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole (PubChem CID 46329570) has the molecular formula C21H17BrN4OS and a molecular weight of 453.37 g/mol. Its IUPAC name is 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
PubChem CID46329570
Molecular FormulaC21H17BrN4OS
Molecular Weight453.37 g/mol
Exact Mass452.03
IUPAC Name5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
SMILESCCc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1
InChIInChI=1S/C21H17BrN4OS/c1-2-14-3-5-16(6-4-14)21-23-19(27-26-21)13-28-20-12-11-18(24-25-20)15-7-9-17(22)10-8-15/h3-12H,2,13H2,1H3
InChIKeyNKTLETLJZSBUHU-UHFFFAOYSA-N
XLogP5.81
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329546
5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46329651
5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 50785995
3-(3,4-dimethoxyphenyl)-5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329649
5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
5-[[6-(4-cyclohexylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 46329629
3-(4-bromophenyl)-6-[(4-chlorophenyl)methylsulfanyl]pyridazine
CID 43936867
5-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329583
3-(4-ethoxy-3-methoxyphenyl)-5-[[6-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329618
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252
3-(4-ethylphenyl)-5-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24523209

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole (CID 46329570) is 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole is CCc1ccc(-c2noc(CSc3ccc(-c4ccc(Br)cc4)nn3)n2)cc1.
What is the InChIKey of 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
The InChIKey is NKTLETLJZSBUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4OS/c1-2-14-3-5-16(6-4-14)21-23-19(27-26-21)13-28-20-12-11-18(24-25-20)15-7-9-17(22)10-8-15/h3-12H,2,13H2,1H3.
What are the key properties of 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole?
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole has a molecular weight of 453.37 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46329570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).