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

C21H17FN4OS — CID 46329594

IUPAC5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2ccc(SCc3nc(-c4ccc(F)cc4)no3)nn2)cc1C
InChIInChI=1S/C21H17FN4OS/c1-13-3-4-16(11-14(13)2)18-9-10-20(25-24-18)28-12-19-23-21(26-27-19)15-5-7-17(22)8-6-15/h3-11H,12H2,1-2H3
InChIKeyGBKHOFRCKVCHQV-UHFFFAOYSA-N
MW392.46 g/mol
LogP5.24
Rot. Bonds5

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

5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 46329594) has the molecular formula C21H17FN4OS and a molecular weight of 392.46 g/mol. Its IUPAC name is 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID46329594
Molecular FormulaC21H17FN4OS
Molecular Weight392.46 g/mol
Exact Mass392.11
IUPAC Name5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1ccc(-c2ccc(SCc3nc(-c4ccc(F)cc4)no3)nn2)cc1C
InChIInChI=1S/C21H17FN4OS/c1-13-3-4-16(11-14(13)2)18-9-10-20(25-24-18)28-12-19-23-21(26-27-19)15-5-7-17(22)8-6-15/h3-11H,12H2,1-2H3
InChIKeyGBKHOFRCKVCHQV-UHFFFAOYSA-N
XLogP5.24
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 50785995
3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786108
3-(2-chlorophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786090
5-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329583
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
2-(3,4-dimethylphenyl)-5-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3,4-oxadiazole
CID 53153635
3-(3,4-dimethylphenyl)-6-[(2-methylphenyl)methylsulfanyl]pyridazine
CID 43937021
3-(3,4-dimethoxyphenyl)-5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 46329649
5-[[6-(4-ethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329546
6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-3-amine
CID 43301014
5-[[6-[4-(2-methylpropyl)phenyl]pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46329651

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 46329594) is 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Cc1ccc(-c2ccc(SCc3nc(-c4ccc(F)cc4)no3)nn2)cc1C.
What is the InChIKey of 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is GBKHOFRCKVCHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4OS/c1-13-3-4-16(11-14(13)2)18-9-10-20(25-24-18)28-12-19-23-21(26-27-19)15-5-7-17(22)8-6-15/h3-11H,12H2,1-2H3.
What are the key properties of 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 392.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 46329594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).