1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone

C12H12N2O2 — CID 115078790

IUPAC1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1noc(Cc2cccc(C)c2)n1
InChIInChI=1S/C12H12N2O2/c1-8-4-3-5-10(6-8)7-11-13-12(9(2)15)14-16-11/h3-6H,7H2,1-2H3
InChIKeyUGEVBVAAZBFMEA-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.17
Rot. Bonds3

About 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone

1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone (PubChem CID 115078790) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
PubChem CID115078790
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)c1noc(Cc2cccc(C)c2)n1
InChIInChI=1S/C12H12N2O2/c1-8-4-3-5-10(6-8)7-11-13-12(9(2)15)14-16-11/h3-6H,7H2,1-2H3
InChIKeyUGEVBVAAZBFMEA-UHFFFAOYSA-N
XLogP2.17
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 55067619
3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 62387381
2-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080556
1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078829
4-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345504
(2S)-2-amino-3-methyl-3-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 70020571
5-[[(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 124753780
1-amino-2-methyl-3-[3-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 66001988
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634676
5-[(3-methylphenyl)methyl]-1H-1,2,4-triazole-3-carboxamide
CID 90351403
3-methyl-5-[(3-methylphenyl)methylsulfonylmethyl]-1,2,4-oxadiazole
CID 47206585
N-methyl-2-[5-[2-(3-methylphenyl)ethyl]-1,2,4-oxadiazol-3-yl]ethanamine
CID 62365728

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone (CID 115078790) is 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone is CC(=O)c1noc(Cc2cccc(C)c2)n1.
What is the InChIKey of 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
The InChIKey is UGEVBVAAZBFMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-8-4-3-5-10(6-8)7-11-13-12(9(2)15)14-16-11/h3-6H,7H2,1-2H3.
What are the key properties of 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone?
1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone has a molecular weight of 216.24 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 115078790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).