1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

C11H18N4O3 — CID 66289111

IUPAC1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)C(C)N(C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O3/c1-7(2)8(3)14(4)10(16)6-15-5-9(11(17)18)12-13-15/h5,7-8H,6H2,1-4H3,(H,17,18)
InChIKeyJBFOQVDYQBAEMT-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.48
Rot. Bonds5

About 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66289111) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66289111
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCC(C)C(C)N(C)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C11H18N4O3/c1-7(2)8(3)14(4)10(16)6-15-5-9(11(17)18)12-13-15/h5,7-8H,6H2,1-4H3,(H,17,18)
InChIKeyJBFOQVDYQBAEMT-UHFFFAOYSA-N
XLogP0.48
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[methyl-[2-(methylamino)ethyl]amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288929
1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 62059766
1-[2-[2-(dimethylamino)ethyl-propylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290168
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-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290988
1-(2-methylbutyl)triazole-4-carboxylic acid
CID 62103315
1-[2-[butyl(2-hydroxyethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289948
1-[2-[methyl-(2-methyloxolan-3-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 82749563
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
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66289111) is 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is CC(C)C(C)N(C)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is JBFOQVDYQBAEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-7(2)8(3)14(4)10(16)6-15-5-9(11(17)18)12-13-15/h5,7-8H,6H2,1-4H3,(H,17,18).
What are the key properties of 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66289111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).