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

C19H12BrFN4OS — CID 50785995

IUPAC5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1
InChIInChI=1S/C19H12BrFN4OS/c20-14-3-1-2-13(10-14)16-8-9-18(24-23-16)27-11-17-22-19(25-26-17)12-4-6-15(21)7-5-12/h1-10H,11H2
InChIKeyJZNNOEDJYAIIJR-UHFFFAOYSA-N
MW443.30 g/mol
LogP5.39
Rot. Bonds5

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

5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 50785995) has the molecular formula C19H12BrFN4OS and a molecular weight of 443.30 g/mol. Its IUPAC name is 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID50785995
Molecular FormulaC19H12BrFN4OS
Molecular Weight443.30 g/mol
Exact Mass441.99
IUPAC Name5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESFc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1
InChIInChI=1S/C19H12BrFN4OS/c20-14-3-1-2-13(10-14)16-8-9-18(24-23-16)27-11-17-22-19(25-26-17)12-4-6-15(21)7-5-12/h1-10H,11H2
InChIKeyJZNNOEDJYAIIJR-UHFFFAOYSA-N
XLogP5.39
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.30
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[6-(3,4-dimethylphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 46329594
3-(1,3-benzodioxol-5-yl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786108
5-[[6-(4-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-ethylphenyl)-1,2,4-oxadiazole
CID 46329570
3-(2-chlorophenyl)-5-[[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786090
3-(3,4-dimethoxyphenyl)-5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 50786055
5-[[6-(3,4-dimethoxyphenyl)pyridazin-3-yl]sulfanylmethyl]-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 46329583
3-(2-bromophenyl)-5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 50786062
6-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-3-amine
CID 43301014
3-(3-bromophenyl)-5-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole
CID 34793737
5-[[6-(2-fluorophenyl)pyridazin-3-yl]sulfanylmethyl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 46329621
5-[(6-phenylpyridazin-3-yl)sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 46329488
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 50785995) is 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is Fc1ccc(-c2noc(CSc3ccc(-c4cccc(Br)c4)nn3)n2)cc1.
What is the InChIKey of 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is JZNNOEDJYAIIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12BrFN4OS/c20-14-3-1-2-13(10-14)16-8-9-18(24-23-16)27-11-17-22-19(25-26-17)12-4-6-15(21)7-5-12/h1-10H,11H2.
What are the key properties of 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 443.30 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(3-bromophenyl)pyridazin-3-yl]sulfanylmethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 50785995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).