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

C13H14N4O4 — CID 82194764

IUPAC3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCOc1ccccc1NC(=O)C(C)n1nncc1C(=O)O
InChIInChI=1S/C13H14N4O4/c1-8(17-10(13(19)20)7-14-16-17)12(18)15-9-5-3-4-6-11(9)21-2/h3-8H,1-2H3,(H,15,18)(H,19,20)
InChIKeyGACWHDWEHFTFLF-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.18
Rot. Bonds5

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

3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (PubChem CID 82194764) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
PubChem CID82194764
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCOc1ccccc1NC(=O)C(C)n1nncc1C(=O)O
InChIInChI=1S/C13H14N4O4/c1-8(17-10(13(19)20)7-14-16-17)12(18)15-9-5-3-4-6-11(9)21-2/h3-8H,1-2H3,(H,15,18)(H,19,20)
InChIKeyGACWHDWEHFTFLF-UHFFFAOYSA-N
XLogP1.18
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyano-5-methyltriazol-1-yl)-N-(2-methoxyphenyl)propanamide
CID 82202032
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylic acid
CID 2627387
2-[4-(hydroxymethyl)triazol-1-yl]-N-(2-methoxyphenyl)propanamide
CID 82202035
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]-N-(2-methoxyphenyl)propanamide
CID 90517884
2-(3-cyclopropyl-6-oxopyridazin-1-yl)-N-(2-methoxyphenyl)propanamide
CID 122278784
3-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627386
3-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-4-oxophthalazine-1-carboxylate
CID 2627383
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 51140735
methyl 1-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylate
CID 41075173

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (CID 82194764) is 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is COc1ccccc1NC(=O)C(C)n1nncc1C(=O)O.
What is the InChIKey of 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is GACWHDWEHFTFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-8(17-10(13(19)20)7-14-16-17)12(18)15-9-5-3-4-6-11(9)21-2/h3-8H,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 290.28 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 82194764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).