1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C13H15N5O3 — CID 66290154

IUPAC1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(Cc1ccncc1)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H15N5O3/c1-2-17(7-10-3-5-14-6-4-10)12(19)9-18-8-11(13(20)21)15-16-18/h3-6,8H,2,7,9H2,1H3,(H,20,21)
InChIKeyZDETXDIDEISDGN-UHFFFAOYSA-N
MW289.30 g/mol
LogP0.42
Rot. Bonds6

About 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66290154) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66290154
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCCN(Cc1ccncc1)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H15N5O3/c1-2-17(7-10-3-5-14-6-4-10)12(19)9-18-8-11(13(20)21)15-16-18/h3-6,8H,2,7,9H2,1H3,(H,20,21)
InChIKeyZDETXDIDEISDGN-UHFFFAOYSA-N
XLogP0.42
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43564382
1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290168
N-benzyl-2-[4-(diethoxymethyl)triazol-1-yl]-N-ethylacetamide
CID 113242467
1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289948
N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
CID 564270
1-[2-oxo-2-(pyridin-4-ylamino)ethyl]triazole-4-carboxylic acid
CID 66288893
1-[2-[[2-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288911
1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290988
6-[ethyl(pyridin-4-ylmethyl)amino]-6-oxohexanoic acid
CID 54876323
1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 62059766
1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288929
1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289111

Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66290154) is 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CCN(Cc1ccncc1)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is ZDETXDIDEISDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-2-17(7-10-3-5-14-6-4-10)12(19)9-18-8-11(13(20)21)15-16-18/h3-6,8H,2,7,9H2,1H3,(H,20,21).
What are the key properties of 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).