2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile

C12H13N5O — CID 114183089

IUPAC2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCCc2ncno2)ccc1N
InChIInChI=1S/C12H13N5O/c13-5-3-9-7-10(1-2-11(9)14)15-6-4-12-16-8-17-18-12/h1-2,7-8,15H,3-4,6,14H2
InChIKeyRUFRLUWSWFGUII-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.37
Rot. Bonds5

About 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile

2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile (PubChem CID 114183089) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile
PubChem CID114183089
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile
SMILESN#CCc1cc(NCCc2ncno2)ccc1N
InChIInChI=1S/C12H13N5O/c13-5-3-9-7-10(1-2-11(9)14)15-6-4-12-16-8-17-18-12/h1-2,7-8,15H,3-4,6,14H2
InChIKeyRUFRLUWSWFGUII-UHFFFAOYSA-N
XLogP1.37
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106393641
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-[2-(3,5-difluorophenyl)ethylamino]phenyl]acetonitrile
CID 102624259
3-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzonitrile
CID 106398876
2-[2-amino-5-[2-(4-fluoro-2-methylphenyl)ethylamino]phenyl]acetonitrile
CID 102624530
2-amino-N-methyl-4-[2-(1,2,4-oxadiazol-5-yl)ethylamino]benzenesulfonamide
CID 106393801
2-[2-amino-5-[2-(cyclopenten-1-yl)ethylamino]phenyl]acetonitrile
CID 114152749
2-[2-amino-5-[3-(1H-imidazol-2-yl)propylamino]phenyl]acetonitrile
CID 102624716
2-[2-amino-5-(6-hydroxyhexylamino)phenyl]acetonitrile
CID 107843953
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-(3-methylsulfanylpropylamino)phenyl]acetonitrile
CID 102624367
2-[2-amino-5-(2-cyclopentylethylamino)phenyl]acetonitrile
CID 102623958

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile (CID 114183089) is 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile is N#CCc1cc(NCCc2ncno2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile?
The InChIKey is RUFRLUWSWFGUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c13-5-3-9-7-10(1-2-11(9)14)15-6-4-12-16-8-17-18-12/h1-2,7-8,15H,3-4,6,14H2.
What are the key properties of 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile?
2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-(1,2,4-oxadiazol-5-yl)ethylamino]phenyl]acetonitrile is sourced from PubChem (CID 114183089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).