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

C12H12N4O — CID 114183794

IUPAC4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1ccc(C#N)c(NCCc2ncon2)c1
InChIInChI=1S/C12H12N4O/c1-9-2-3-10(7-13)11(6-9)14-5-4-12-15-8-17-16-12/h2-3,6,8,14H,4-5H2,1H3
InChIKeyPRSLFXKYZWDFHL-UHFFFAOYSA-N
MW228.25 g/mol
LogP1.90
Rot. Bonds4

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

4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (PubChem CID 114183794) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
PubChem CID114183794
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1ccc(C#N)c(NCCc2ncon2)c1
InChIInChI=1S/C12H12N4O/c1-9-2-3-10(7-13)11(6-9)14-5-4-12-15-8-17-16-12/h2-3,6,8,14H,4-5H2,1H3
InChIKeyPRSLFXKYZWDFHL-UHFFFAOYSA-N
XLogP1.90
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 80682648
2-fluoro-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114183799
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzonitrile
CID 62313204
2-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]aniline
CID 106404427
N-[(2,5-dimethylphenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183364
2-(ethylamino)-4-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106409041
3,5-difluoro-4-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 106398946
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylbenzonitrile
CID 62641602
2-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-4-amine
CID 106404416
2-hydrazinyl-4-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 106409422
2-[2-(2-hydroxyethoxy)ethylamino]-4-methylbenzonitrile
CID 62499274

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (CID 114183794) is 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is Cc1ccc(C#N)c(NCCc2ncon2)c1.
What is the InChIKey of 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The InChIKey is PRSLFXKYZWDFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-2-3-10(7-13)11(6-9)14-5-4-12-15-8-17-16-12/h2-3,6,8,14H,4-5H2,1H3.
What are the key properties of 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114183794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).