3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole

C15H11BrN2OS — CID 54095590

IUPAC3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c16-12-6-8-13(9-7-12)20-10-14-17-15(19-18-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyMWWGDCQUYNXGHI-UHFFFAOYSA-N
MW347.24 g/mol
LogP4.79
Rot. Bonds4

About 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole

3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (PubChem CID 54095590) has the molecular formula C15H11BrN2OS and a molecular weight of 347.24 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
PubChem CID54095590
Molecular FormulaC15H11BrN2OS
Molecular Weight347.24 g/mol
Exact Mass345.98
IUPAC Name3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
SMILESBrc1ccc(SCc2noc(-c3ccccc3)n2)cc1
InChIInChI=1S/C15H11BrN2OS/c16-12-6-8-13(9-7-12)20-10-14-17-15(19-18-14)11-4-2-1-3-5-11/h1-9H,10H2
InChIKeyMWWGDCQUYNXGHI-UHFFFAOYSA-N
XLogP4.79
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzonitrile
CID 104676807
3,5-bis[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazole
CID 20566315
N-hydroxy-3-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 76853308
[4-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]methanamine
CID 114324949
5-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-1H-pyrrole-3-carbonitrile
CID 136908028
N,N-dimethyl-2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]aniline
CID 20566334
2-[(5-phenyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanamine
CID 43249503
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
3-[(4-ethoxyphenyl)sulfanylmethyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 55553266
2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30657321
5-(4-methylphenyl)-3-[(4-phenylphthalazin-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 24667024
3-(4-bromophenyl)-5-(phenylsulfanylmethyl)-1,2,4-oxadiazole
CID 895252

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole (CID 54095590) is 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is Brc1ccc(SCc2noc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
The InChIKey is MWWGDCQUYNXGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrN2OS/c16-12-6-8-13(9-7-12)20-10-14-17-15(19-18-14)11-4-2-1-3-5-11/h1-9H,10H2.
What are the key properties of 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole?
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole has a molecular weight of 347.24 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 54095590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).