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

C12H13N5O — CID 114185745

IUPAC3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2ccc(C#N)cc2N)no1
InChIInChI=1S/C12H13N5O/c1-8-16-12(17-18-8)4-5-15-11-3-2-9(7-13)6-10(11)14/h2-3,6,15H,4-5,14H2,1H3
InChIKeyQMMNCVVKHJTKFT-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.49
Rot. Bonds4

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

3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (PubChem CID 114185745) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
PubChem CID114185745
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2ccc(C#N)cc2N)no1
InChIInChI=1S/C12H13N5O/c1-8-16-12(17-18-8)4-5-15-11-3-2-9(7-13)6-10(11)14/h2-3,6,15H,4-5,14H2,1H3
InChIKeyQMMNCVVKHJTKFT-UHFFFAOYSA-N
XLogP1.49
TPSA100.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.49
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

N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(5-methyl-1,2,4-oxadiazol-3-yl)aniline
CID 22493359
US11066396, Example 412
CID 132258087
US11066396, Example 410
CID 132258458
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 3384365
2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl-methylamino]-N-(4-methylphenyl)acetamide
CID 47022427
1-(3-Cyanophenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea
CID 53542594
1-[2-(5-Methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-3-(4-methylphenyl)urea
CID 53542651
1-(4-Cyanophenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]urea
CID 53577581
N-(2-cyanophenyl)-3-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl-methylamino]propanamide
CID 53595889
1-(3-Fluoro-2-methylphenyl)-3-[2-(5-methyl-1,2,4-oxadiazol-3-YL)ethyl]urea
CID 91907173
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(pyrrolidin-1-yl)-5-(trifluoromethyl)aniline
CID 71897259
2-{3-[2-(Phenylamino)ethyl]-1,2,4-oxadiazol-5-yl}acetonitrile
CID 3471859

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (CID 114185745) is 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is Cc1nc(CCNc2ccc(C#N)cc2N)no1.
What is the InChIKey of 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The InChIKey is QMMNCVVKHJTKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-8-16-12(17-18-8)4-5-15-11-3-2-9(7-13)6-10(11)14/h2-3,6,15H,4-5,14H2,1H3.
What are the key properties of 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile has a molecular weight of 243.27 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 114185745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).