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

C12H13N5O — CID 106414035

IUPAC4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2cc(C#N)ccc2N)no1
InChIInChI=1S/C12H13N5O/c1-8-16-12(17-18-8)4-5-15-11-6-9(7-13)2-3-10(11)14/h2-3,6,15H,4-5,14H2,1H3
InChIKeyMJMUQYKJZNNMQO-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.49
Rot. Bonds4

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

4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (PubChem CID 106414035) has the molecular formula C12H13N5O and a molecular weight of 243.27 g/mol. Its IUPAC name is 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
PubChem CID106414035
Molecular FormulaC12H13N5O
Molecular Weight243.27 g/mol
Exact Mass243.11
IUPAC Name4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
SMILESCc1nc(CCNc2cc(C#N)ccc2N)no1
InChIInChI=1S/C12H13N5O/c1-8-16-12(17-18-8)4-5-15-11-6-9(7-13)2-3-10(11)14/h2-3,6,15H,4-5,14H2,1H3
InChIKeyMJMUQYKJZNNMQO-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185745
2-amino-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile
CID 114185740
4-(ethylamino)-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]benzonitrile
CID 75516760
6-methyl-2-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyridine-2,5-diamine
CID 106413961
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
4-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzonitrile
CID 104711813
3,5-difluoro-1-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]benzene-1,2-diamine
CID 106414003
4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzonitrile
CID 106369993
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
6-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridine-3-carbonitrile
CID 113343673
4-amino-N-methyl-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzamide
CID 106414056
4-methyl-2-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]pyridine-2,5-diamine
CID 106413974

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The IUPAC name of 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile (CID 106414035) is 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The canonical SMILES for 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is Cc1nc(CCNc2cc(C#N)ccc2N)no1.
What is the InChIKey of 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
The InChIKey is MJMUQYKJZNNMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O/c1-8-16-12(17-18-8)4-5-15-11-6-9(7-13)2-3-10(11)14/h2-3,6,15H,4-5,14H2,1H3.
What are the key properties of 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile?
4-amino-3-[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 4-amino-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzonitrile is sourced from PubChem (CID 106414035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).