1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid

C14H16N4O3 — CID 62059766

IUPAC1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)N(C(=O)Cn1cc(C(=O)O)nn1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-10(2)18(11-6-4-3-5-7-11)13(19)9-17-8-12(14(20)21)15-16-17/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyXWYVGWDSVDBRRS-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.42
Rot. Bonds5

About 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid

1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid (PubChem CID 62059766) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
PubChem CID62059766
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
SMILESCC(C)N(C(=O)Cn1cc(C(=O)O)nn1)c1ccccc1
InChIInChI=1S/C14H16N4O3/c1-10(2)18(11-6-4-3-5-7-11)13(19)9-17-8-12(14(20)21)15-16-17/h3-8,10H,9H2,1-2H3,(H,20,21)
InChIKeyXWYVGWDSVDBRRS-UHFFFAOYSA-N
XLogP1.42
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289111
N-phenyl-N-propan-2-yl-2-pyrazol-1-ylacetamide
CID 60549343
1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290988
1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288929
1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290168
1-[2-[3-hydroxypropyl(propan-2-yl)amino]ethyl]triazole-4-carboxylic acid
CID 54994674
1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 125120937
2-(3-hydroxyazetidin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 63282516
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154
1-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288911
1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289328
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid (CID 62059766) is 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid is CC(C)N(C(=O)Cn1cc(C(=O)O)nn1)c1ccccc1.
What is the InChIKey of 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
The InChIKey is XWYVGWDSVDBRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-10(2)18(11-6-4-3-5-7-11)13(19)9-17-8-12(14(20)21)15-16-17/h3-8,10H,9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid?
1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62059766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).