1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one

C13H16N4O — CID 46269709

IUPAC1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2C)nc1N
InChIInChI=1S/C13H16N4O/c1-3-6-11(18)17-13(14)15-12(16-17)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H2,14,15,16)
InChIKeyUSJSWVGQTNILBR-UHFFFAOYSA-N
MW244.30 g/mol
LogP2.28
Rot. Bonds3

About 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one

1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one (PubChem CID 46269709) has the molecular formula C13H16N4O and a molecular weight of 244.30 g/mol. Its IUPAC name is 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one
PubChem CID46269709
Molecular FormulaC13H16N4O
Molecular Weight244.30 g/mol
Exact Mass244.13
IUPAC Name1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one
SMILESCCCC(=O)n1nc(-c2ccccc2C)nc1N
InChIInChI=1S/C13H16N4O/c1-3-6-11(18)17-13(14)15-12(16-17)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H2,14,15,16)
InChIKeyUSJSWVGQTNILBR-UHFFFAOYSA-N
XLogP2.28
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one?
The IUPAC name of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one (CID 46269709) is 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one.
What is the SMILES notation for 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one?
The canonical SMILES for 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one is CCCC(=O)n1nc(-c2ccccc2C)nc1N.
What is the InChIKey of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one?
The InChIKey is USJSWVGQTNILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O/c1-3-6-11(18)17-13(14)15-12(16-17)10-8-5-4-7-9(10)2/h4-5,7-8H,3,6H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one?
1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one has a molecular weight of 244.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-3-(2-methylphenyl)-1,2,4-triazol-1-yl]butan-1-one is sourced from PubChem (CID 46269709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).