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

C12H12N4O — CID 114183772

IUPAC2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2ccc(C#N)c(C)c2)no1
InChIInChI=1S/C12H12N4O/c1-8-5-11(4-3-10(8)6-13)14-7-12-15-9(2)17-16-12/h3-5,14H,7H2,1-2H3
InChIKeyWDCCKXLHGAQSQD-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.17
Rot. Bonds3

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

2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile (PubChem CID 114183772) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
PubChem CID114183772
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
SMILESCc1nc(CNc2ccc(C#N)c(C)c2)no1
InChIInChI=1S/C12H12N4O/c1-8-5-11(4-3-10(8)6-13)14-7-12-15-9(2)17-16-12/h3-5,14H,7H2,1-2H3
InChIKeyWDCCKXLHGAQSQD-UHFFFAOYSA-N
XLogP2.17
TPSA74.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 113253697
4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741978
2-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185740
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile
CID 107911565
4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
2-methyl-4-(pyridin-4-ylmethylamino)benzonitrile
CID 81274455
2-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzonitrile
CID 81274208
4-(benzylamino)-2-methylbenzonitrile
CID 81272992
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746525
2,2-difluoro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 103741999
3-iodo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-nitroaniline
CID 103703220
3,5-difluoro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 103703159

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
The IUPAC name of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile (CID 114183772) is 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile.
What is the SMILES notation for 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
The canonical SMILES for 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile is Cc1nc(CNc2ccc(C#N)c(C)c2)no1.
What is the InChIKey of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
The InChIKey is WDCCKXLHGAQSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-8-5-11(4-3-10(8)6-13)14-7-12-15-9(2)17-16-12/h3-5,14H,7H2,1-2H3.
What are the key properties of 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile?
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile is sourced from PubChem (CID 114183772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).