3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid

C13H14N4O3 — CID 82194727

IUPAC3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nncc2C(=O)O)c1C
InChIInChI=1S/C13H14N4O3/c1-8-4-3-5-10(9(8)2)15-12(18)7-17-11(13(19)20)6-14-16-17/h3-6H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyGRBKTFRNMGXCTG-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.23
Rot. Bonds4

About 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid

3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 82194727) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID82194727
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid
SMILESCc1cccc(NC(=O)Cn2nncc2C(=O)O)c1C
InChIInChI=1S/C13H14N4O3/c1-8-4-3-5-10(9(8)2)15-12(18)7-17-11(13(19)20)6-14-16-17/h3-6H,7H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyGRBKTFRNMGXCTG-UHFFFAOYSA-N
XLogP1.23
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-2-(3-oxo-5-phenyl-1,2,4-triazin-2-yl)acetamide
CID 53048265
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
2-[3-[2-(2,6-dimethylanilino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 82194793
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
N-(2,3-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7662383
methyl 3-(2,3-dimethylanilino)-3-oxopropanoate
CID 14278404
3-[2-oxo-2-(2-phenylethylamino)ethyl]triazole-4-carboxylic acid
CID 82202621
N-(2,3-dimethylphenyl)-2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)acetamide
CID 121052418
N-(2,3-dimethylphenyl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]acetamide
CID 111489813
N-(2,3-dimethylphenyl)-2-(2-methylpropylamino)acetamide
CID 108993242
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid (CID 82194727) is 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid is Cc1cccc(NC(=O)Cn2nncc2C(=O)O)c1C.
What is the InChIKey of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is GRBKTFRNMGXCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c1-8-4-3-5-10(9(8)2)15-12(18)7-17-11(13(19)20)6-14-16-17/h3-6H,7H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid?
3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dimethylanilino)-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 82194727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).