1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile

C11H9N5O — CID 104613158

IUPAC1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(=O)c1cc(-n2cnc(C#N)n2)ccc1N
InChIInChI=1S/C11H9N5O/c1-7(17)9-4-8(2-3-10(9)13)16-6-14-11(5-12)15-16/h2-4,6H,13H2,1H3
InChIKeyMGLHRDQHLLAJPU-UHFFFAOYSA-N
MW227.23 g/mol
LogP0.92
Rot. Bonds2

About 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile

1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile (PubChem CID 104613158) has the molecular formula C11H9N5O and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile
PubChem CID104613158
Molecular FormulaC11H9N5O
Molecular Weight227.23 g/mol
Exact Mass227.08
IUPAC Name1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile
SMILESCC(=O)c1cc(-n2cnc(C#N)n2)ccc1N
InChIInChI=1S/C11H9N5O/c1-7(17)9-4-8(2-3-10(9)13)16-6-14-11(5-12)15-16/h2-4,6H,13H2,1H3
InChIKeyMGLHRDQHLLAJPU-UHFFFAOYSA-N
XLogP0.92
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile (CID 104613158) is 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile is CC(=O)c1cc(-n2cnc(C#N)n2)ccc1N.
What is the InChIKey of 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile?
The InChIKey is MGLHRDQHLLAJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O/c1-7(17)9-4-8(2-3-10(9)13)16-6-14-11(5-12)15-16/h2-4,6H,13H2,1H3.
What are the key properties of 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile?
1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile has a molecular weight of 227.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-aminophenyl)-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 104613158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).