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

C14H16N4O4 — CID 82194766

IUPAC3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCCOc1ccc(NC(=O)C(C)n2nncc2C(=O)O)cc1
InChIInChI=1S/C14H16N4O4/c1-3-22-11-6-4-10(5-7-11)16-13(19)9(2)18-12(14(20)21)8-15-17-18/h4-9H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyCVYVXSWBRFLHNH-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.57
Rot. Bonds6

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

3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (PubChem CID 82194766) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
PubChem CID82194766
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
SMILESCCOc1ccc(NC(=O)C(C)n2nncc2C(=O)O)cc1
InChIInChI=1S/C14H16N4O4/c1-3-22-11-6-4-10(5-7-11)16-13(19)9(2)18-12(14(20)21)8-15-17-18/h4-9H,3H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyCVYVXSWBRFLHNH-UHFFFAOYSA-N
XLogP1.57
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(4-chloroanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid
CID 82194760
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1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119906958
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(4-ethoxyphenyl)propanamide
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CID 122279954
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[4-[(3,4-diethoxyphenyl)methoxy]phenyl]propanamide
CID 19532283
(2R)-2-bromo-N-(4-ethoxyphenyl)-3-methylbutanamide
CID 7079963
N-(4-ethoxyphenyl)-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)propanamide
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(2R)-N-(4-ethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446065
(2S)-N-(4-ethoxyphenyl)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanamide
CID 9495057
2-(3-amino-5-methylsulfanyl-1,2,4-triazol-4-yl)-N-(4-ethoxyphenyl)propanamide
CID 4069962
(2S)-N-(4-ethoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The IUPAC name of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid (CID 82194766) is 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The canonical SMILES for 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is CCOc1ccc(NC(=O)C(C)n2nncc2C(=O)O)cc1.
What is the InChIKey of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
The InChIKey is CVYVXSWBRFLHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-3-22-11-6-4-10(5-7-11)16-13(19)9(2)18-12(14(20)21)8-15-17-18/h4-9H,3H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid?
3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid has a molecular weight of 304.31 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 82194766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).