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

C14H15N3O — CID 113233887

IUPAC4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)c1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N3O/c1-14(2,3)13-16-12(18-17-13)8-10-4-6-11(9-15)7-5-10/h4-7H,8H2,1-3H3
InChIKeyMXXGTMMISQXPLQ-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.83
Rot. Bonds2

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

4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile (PubChem CID 113233887) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
PubChem CID113233887
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile
SMILESCC(C)(C)c1noc(Cc2ccc(C#N)cc2)n1
InChIInChI=1S/C14H15N3O/c1-14(2,3)13-16-12(18-17-13)8-10-4-6-11(9-15)7-5-10/h4-7H,8H2,1-3H3
InChIKeyMXXGTMMISQXPLQ-UHFFFAOYSA-N
XLogP2.83
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 103816129
4-[[3-(1-methoxypropyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527240
4-[[3-(2-methylpyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677275
4-[[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106527762
4-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 106525160
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 3-cyanobenzoate
CID 31530709
2-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61354499
4-(1,3-benzoxazol-2-ylmethyl)benzonitrile
CID 12624564
2-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536700
4-[[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl]benzonitrile
CID 104677117
3-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-N-[(3-cyanophenyl)methyl]-N-methylpropanamide
CID 38496583
5-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-methylpyrrole-3-carbonitrile
CID 103739765

Frequently Asked Questions

What is the IUPAC name of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile?
The IUPAC name of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile (CID 113233887) is 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile is CC(C)(C)c1noc(Cc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile?
The InChIKey is MXXGTMMISQXPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-14(2,3)13-16-12(18-17-13)8-10-4-6-11(9-15)7-5-10/h4-7H,8H2,1-3H3.
What are the key properties of 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile?
4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]benzonitrile is sourced from PubChem (CID 113233887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).