3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

C12H11ClN4O3 — CID 82194760

IUPAC3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc(Cl)cc1)n1nncc1C(=O)O
InChIInChI=1S/C12H11ClN4O3/c1-7(17-10(12(19)20)6-14-16-17)11(18)15-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,18)(H,19,20)
InChIKeyCPQGXEVEDQWRNJ-UHFFFAOYSA-N
MW294.70 g/mol
LogP1.83
Rot. Bonds4

About 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid

3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (PubChem CID 82194760) has the molecular formula C12H11ClN4O3 and a molecular weight of 294.70 g/mol. Its IUPAC name is 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
PubChem CID82194760
Molecular FormulaC12H11ClN4O3
Molecular Weight294.70 g/mol
Exact Mass294.05
IUPAC Name3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCC(C(=O)Nc1ccc(Cl)cc1)n1nncc1C(=O)O
InChIInChI=1S/C12H11ClN4O3/c1-7(17-10(12(19)20)6-14-16-17)11(18)15-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,18)(H,19,20)
InChIKeyCPQGXEVEDQWRNJ-UHFFFAOYSA-N
XLogP1.83
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-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

3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194766
N-(4-chlorophenyl)-2-(4-formyl-5-methyltriazol-1-yl)propanamide
CID 82202006
N-(4-chlorophenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 121079706
2-[4-(aminomethyl)-5-methyltriazol-1-yl]-N-(4-chlorophenyl)propanamide
CID 82202007
(2S)-N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-3-oxo-1,2,4-triazin-2-yl]propanamide
CID 92902730
2-[1-(4-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19488055
N-(4-chlorophenyl)-2-hydroxy-3-methylbutanamide
CID 117059282
(2R)-N-(4-chlorophenyl)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 98319058
N-(4-chlorophenyl)-2-(4-phenylpiperazin-1-yl)propanamide
CID 18078421
(2R)-2-amino-N-(4-chlorophenyl)propanamide
CID 7183165
N-(4-chlorophenyl)-2-iodopropanamide
CID 102547197
2-[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487885

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (CID 82194760) is 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is CC(C(=O)Nc1ccc(Cl)cc1)n1nncc1C(=O)O.
What is the InChIKey of 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is CPQGXEVEDQWRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O3/c1-7(17-10(12(19)20)6-14-16-17)11(18)15-9-4-2-8(13)3-5-9/h2-7H,1H3,(H,15,18)(H,19,20).
What are the key properties of 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 294.70 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 82194760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).