3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole

C17H15BrN2O — CID 56648292

IUPAC3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(Cc3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C17H15BrN2O/c1-12-2-4-14(5-3-12)11-17-19-16(20-21-17)10-13-6-8-15(18)9-7-13/h2-9H,10-11H2,1H3
InChIKeyABNGYOKPMMSSSA-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.32
Rot. Bonds4

About 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole

3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 56648292) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
PubChem CID56648292
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(Cc3ccc(Br)cc3)no2)cc1
InChIInChI=1S/C17H15BrN2O/c1-12-2-4-14(5-3-12)11-17-19-16(20-21-17)10-13-6-8-15(18)9-7-13/h2-9H,10-11H2,1H3
InChIKeyABNGYOKPMMSSSA-UHFFFAOYSA-N
XLogP4.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 61335873
3-[(4-bromophenyl)methyl]-5-methyl-1,2,4-oxadiazole
CID 23404141
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 62330251
1-[5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115079073
N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 55061768
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-2-amine
CID 62048503
3-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 81072267
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
6-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 43329934
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
N-ethyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62827855
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 113427915

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole (CID 56648292) is 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole is Cc1ccc(Cc2nc(Cc3ccc(Br)cc3)no2)cc1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is ABNGYOKPMMSSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-12-2-4-14(5-3-12)11-17-19-16(20-21-17)10-13-6-8-15(18)9-7-13/h2-9H,10-11H2,1H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole?
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 343.22 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56648292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).