3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile

C14H15N3O — CID 106524442

IUPAC3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCc1cc(C)cc(Cc2noc(CCC#N)n2)c1
InChIInChI=1S/C14H15N3O/c1-10-6-11(2)8-12(7-10)9-13-16-14(18-17-13)4-3-5-15/h6-8H,3-4,9H2,1-2H3
InChIKeyCWXLHBBNDQHFON-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.73
Rot. Bonds4

About 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile

3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106524442) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106524442
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCc1cc(C)cc(Cc2noc(CCC#N)n2)c1
InChIInChI=1S/C14H15N3O/c1-10-6-11(2)8-12(7-10)9-13-16-14(18-17-13)4-3-5-15/h6-8H,3-4,9H2,1-2H3
InChIKeyCWXLHBBNDQHFON-UHFFFAOYSA-N
XLogP2.73
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanol
CID 63758819
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524317
5-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 62596472
1-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-ol
CID 63346153
3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106525512
1-cyclopropyl-2-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 63352306
1-[[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 64672446
3-(3,5-dimethylphenyl)propanenitrile;ethane
CID 143620774
1-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxy-N-methylpropan-2-amine
CID 63352437
4-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1H-pyrazole-5-carbonitrile
CID 136770677
4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523822

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106524442) is 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is Cc1cc(C)cc(Cc2noc(CCC#N)n2)c1.
What is the InChIKey of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is CWXLHBBNDQHFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-6-11(2)8-12(7-10)9-13-16-14(18-17-13)4-3-5-15/h6-8H,3-4,9H2,1-2H3.
What are the key properties of 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 241.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106524442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).