4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile

C12H12N4O — CID 103816129

IUPAC4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCN(C)c1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C12H12N4O/c1-16(2)12-14-11(17-15-12)7-9-3-5-10(8-13)6-4-9/h3-6H,7H2,1-2H3
InChIKeyQHVHZUICGDIPFB-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.60
Rot. Bonds3

About 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile

4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (PubChem CID 103816129) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
PubChem CID103816129
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
SMILESCN(C)c1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C12H12N4O/c1-16(2)12-14-11(17-15-12)7-9-3-5-10(8-13)6-4-9/h3-6H,7H2,1-2H3
InChIKeyQHVHZUICGDIPFB-UHFFFAOYSA-N
XLogP1.60
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
CID 113233887
4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677275
4-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106525160
4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527240
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527762
2-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116799871
4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677117
N,N-dimethyl-4-[5-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 50769325
N,N-dimethyl-5-[2-(methylamino)propyl]-1,2,4-oxadiazol-3-amine
CID 116799810
2-(4-cyanophenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 63374945
2-[[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-methylamino]acetic acid
CID 167899340
4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
CID 12624564

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile (CID 103816129) is 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is CN(C)c1noc(Cc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
The InChIKey is QHVHZUICGDIPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-16(2)12-14-11(17-15-12)7-9-3-5-10(8-13)6-4-9/h3-6H,7H2,1-2H3.
What are the key properties of 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile?
4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile is sourced from PubChem (CID 103816129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).