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

C15H17N3O2 — CID 106524614

IUPAC4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESCc1ccc(Cc2noc(CC(O)CC#N)n2)cc1C
InChIInChI=1S/C15H17N3O2/c1-10-3-4-12(7-11(10)2)8-14-17-15(20-18-14)9-13(19)5-6-16/h3-4,7,13,19H,5,8-9H2,1-2H3
InChIKeyPEGDFXSTDUBMJV-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.09
Rot. Bonds5

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

4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (PubChem CID 106524614) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.

Molecular Properties

Compound Name4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
PubChem CID106524614
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
SMILESCc1ccc(Cc2noc(CC(O)CC#N)n2)cc1C
InChIInChI=1S/C15H17N3O2/c1-10-3-4-12(7-11(10)2)8-14-17-15(20-18-14)9-13(19)5-6-16/h3-4,7,13,19H,5,8-9H2,1-2H3
InChIKeyPEGDFXSTDUBMJV-UHFFFAOYSA-N
XLogP2.09
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349395
3-hydroxy-4-[3-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524386
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524109
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344782
3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62901278
3-hydroxy-4-[3-(4-hydroxy-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 136770725
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62538489
N-[2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 62900939
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63349735
3-hydroxy-4-[3-(4-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524813

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The IUPAC name of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile (CID 106524614) is 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile.
What is the SMILES notation for 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The canonical SMILES for 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is Cc1ccc(Cc2noc(CC(O)CC#N)n2)cc1C.
What is the InChIKey of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
The InChIKey is PEGDFXSTDUBMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10-3-4-12(7-11(10)2)8-14-17-15(20-18-14)9-13(19)5-6-16/h3-4,7,13,19H,5,8-9H2,1-2H3.
What are the key properties of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile?
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile has a molecular weight of 271.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile is sourced from PubChem (CID 106524614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).