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

C13H13N3O — CID 106524317

IUPAC3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCc1ccccc1Cc1noc(CCC#N)n1
InChIInChI=1S/C13H13N3O/c1-10-5-2-3-6-11(10)9-12-15-13(17-16-12)7-4-8-14/h2-3,5-6H,4,7,9H2,1H3
InChIKeyIJBUSNPMOGTURJ-UHFFFAOYSA-N
MW227.27 g/mol
LogP2.42
Rot. Bonds4

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

3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (PubChem CID 106524317) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
PubChem CID106524317
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
SMILESCc1ccccc1Cc1noc(CCC#N)n1
InChIInChI=1S/C13H13N3O/c1-10-5-2-3-6-11(10)9-12-15-13(17-16-12)7-4-8-14/h2-3,5-6H,4,7,9H2,1H3
InChIKeyIJBUSNPMOGTURJ-UHFFFAOYSA-N
XLogP2.42
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2,4-difluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106525512
4-[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525720
3-[3-[(3,5-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524442
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
1-methoxy-N-methyl-3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 63350699
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 63771150

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The IUPAC name of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile (CID 106524317) is 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile.
What is the SMILES notation for 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The canonical SMILES for 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is Cc1ccccc1Cc1noc(CCC#N)n1.
What is the InChIKey of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
The InChIKey is IJBUSNPMOGTURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-10-5-2-3-6-11(10)9-12-15-13(17-16-12)7-4-8-14/h2-3,5-6H,4,7,9H2,1H3.
What are the key properties of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile?
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile has a molecular weight of 227.27 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile is sourced from PubChem (CID 106524317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).