3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole

C17H15BrN2O2 — CID 8895480

IUPAC3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole
SMILESCC[C@H](Oc1ccccc1)c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H15BrN2O2/c1-2-15(21-14-9-4-3-5-10-14)17-19-16(20-22-17)12-7-6-8-13(18)11-12/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeyIDXLMRCXXRLQGO-HNNXBMFYSA-N
MW359.22 g/mol
LogP5.03
Rot. Bonds5

About 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole

3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole (PubChem CID 8895480) has the molecular formula C17H15BrN2O2 and a molecular weight of 359.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole
PubChem CID8895480
Molecular FormulaC17H15BrN2O2
Molecular Weight359.22 g/mol
Exact Mass358.03
IUPAC Name3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole
SMILESCC[C@H](Oc1ccccc1)c1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C17H15BrN2O2/c1-2-15(21-14-9-4-3-5-10-14)17-19-16(20-22-17)12-7-6-8-13(18)11-12/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeyIDXLMRCXXRLQGO-HNNXBMFYSA-N
XLogP5.03
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.22
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63348340
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 103832392
(R)-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 93025431
(1S)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 93057410
3-(3-methoxyphenyl)-5-[(1R)-1-phenoxyethyl]-1,2,4-oxadiazole
CID 7356906
2-amino-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66167316
(1R)-1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 93025437
1-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43150823
3-(3-bromophenyl)-5-(2-ethoxyphenyl)-1,2,4-oxadiazole
CID 2231572
3-[3-(3-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346032
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
5-[1-(4-methoxyphenoxy)ethyl]-3-phenyl-1,2,4-oxadiazole
CID 2953085

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole (CID 8895480) is 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole is CC[C@H](Oc1ccccc1)c1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole?
The InChIKey is IDXLMRCXXRLQGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15BrN2O2/c1-2-15(21-14-9-4-3-5-10-14)17-19-16(20-22-17)12-7-6-8-13(18)11-12/h3-11,15H,2H2,1H3/t15-/m0/s1.
What are the key properties of 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole has a molecular weight of 359.22 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-[(1S)-1-phenoxypropyl]-1,2,4-oxadiazole is sourced from PubChem (CID 8895480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).