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

C12H12N4O — CID 107911565

IUPAC2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile
SMILESCc1nc(CNc2ccc(CC#N)cc2)no1
InChIInChI=1S/C12H12N4O/c1-9-15-12(16-17-9)8-14-11-4-2-10(3-5-11)6-7-13/h2-5,14H,6,8H2,1H3
InChIKeyGKYVKKJGMJBDHB-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.06
Rot. Bonds4

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

2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile (PubChem CID 107911565) has the molecular formula C12H12N4O and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile
PubChem CID107911565
Molecular FormulaC12H12N4O
Molecular Weight228.25 g/mol
Exact Mass228.10
IUPAC Name2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile
SMILESCc1nc(CNc2ccc(CC#N)cc2)no1
InChIInChI=1S/C12H12N4O/c1-9-15-12(16-17-9)8-14-11-4-2-10(3-5-11)6-7-13/h2-5,14H,6,8H2,1H3
InChIKeyGKYVKKJGMJBDHB-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103746517
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 114183772
2-fluoro-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 113253697
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzenesulfonamide
CID 106402805
4-bromo-3-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]aniline
CID 103741978
2-[4-(cyanomethylamino)phenyl]acetonitrile
CID 60720877
2-[4-(ethylamino)phenyl]acetonitrile
CID 43229025
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
4-chloro-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-(trifluoromethyl)aniline
CID 103741987
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
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-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile (CID 107911565) is 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile is Cc1nc(CNc2ccc(CC#N)cc2)no1.
What is the InChIKey of 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile?
The InChIKey is GKYVKKJGMJBDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-9-15-12(16-17-9)8-14-11-4-2-10(3-5-11)6-7-13/h2-5,14H,6,8H2,1H3.
What are the key properties of 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile?
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile has a molecular weight of 228.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]phenyl]acetonitrile is sourced from PubChem (CID 107911565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).