4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid

C13H15N3O3 — CID 82485002

IUPAC4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)n(CC)c2=O)cc1
InChIInChI=1S/C13H15N3O3/c1-3-9-5-7-10(8-6-9)16-13(19)15(4-2)11(14-16)12(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyGRCDMDDMHSSYRT-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.31
Rot. Bonds4

About 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid

4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 82485002) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
PubChem CID82485002
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESCCc1ccc(-n2nc(C(=O)O)n(CC)c2=O)cc1
InChIInChI=1S/C13H15N3O3/c1-3-9-5-7-10(8-6-9)16-13(19)15(4-2)11(14-16)12(17)18/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyGRCDMDDMHSSYRT-UHFFFAOYSA-N
XLogP1.31
TPSA77.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid 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

5-amino-1-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 82115800
1-(2,5-dimethylphenyl)-4-ethyl-5-oxo-1,2,4-triazole-3-carboxylic acid
CID 82484998
5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
5-amino-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 116817597
5-chlorosulfonyl-1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 165485639
1-ethyl-5-(4-ethylphenyl)pyrazole-3-carboxylic acid
CID 45037411
1-(4-ethylphenyl)-5-pentan-3-ylpyrazole-4-carboxylic acid
CID 82361350
2-(4-chlorophenyl)-4-ethyl-N-[(3-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 46004184
(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82421129
N-[(2R)-butan-2-yl]-2-(4-chlorophenyl)-4-ethyl-3,5-dioxo-1,2,4-triazine-6-carboxamide
CID 93158946
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
1-(4-ethylphenyl)pyrazole-4-carboxylic acid
CID 82365536

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 82485002) is 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid is CCc1ccc(-n2nc(C(=O)O)n(CC)c2=O)cc1.
What is the InChIKey of 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid?
The InChIKey is GRCDMDDMHSSYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-9-5-7-10(8-6-9)16-13(19)15(4-2)11(14-16)12(17)18/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid?
4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-ethylphenyl)-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 82485002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).