1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid

C16H17ClN4O3 — CID 125120937

IUPAC1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1cc(C(=O)O)nn1)C1CC1
InChIInChI=1S/C16H17ClN4O3/c1-10(11-2-4-12(17)5-3-11)21(13-6-7-13)15(22)9-20-8-14(16(23)24)18-19-20/h2-5,8,10,13H,6-7,9H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeySLQFEYIKBRTNCY-JTQLQIEISA-N
MW348.79 g/mol
LogP2.38
Rot. Bonds6

About 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 125120937) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID125120937
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESC[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1cc(C(=O)O)nn1)C1CC1
InChIInChI=1S/C16H17ClN4O3/c1-10(11-2-4-12(17)5-3-11)21(13-6-7-13)15(22)9-20-8-14(16(23)24)18-19-20/h2-5,8,10,13H,6-7,9H2,1H3,(H,23,24)/t10-/m0/s1
InChIKeySLQFEYIKBRTNCY-JTQLQIEISA-N
XLogP2.38
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[1-(4-chlorophenyl)ethyl-methylamino]ethyl]triazole-4-carboxylic acid
CID 62978490
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-2-(4-methoxyphenoxy)acetamide
CID 55594655
1-[2-oxo-2-(N-propan-2-ylanilino)ethyl]triazole-4-carboxylic acid
CID 62059766
1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289111
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
N-[(1S)-1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-phenylpyrazole-4-carboxamide
CID 51956049
1-[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289951
1-[1-(4-chlorophenyl)propyl]triazole-4-carboxylic acid
CID 175670693
2,2-dichloro-N-[1-(4-chlorophenyl)ethyl]-N-cyclopropylcyclopropane-1-carboxamide
CID 78852811
2-(4-aminopiperidin-1-yl)-N-[1-(4-chlorophenyl)ethyl]-N-methylacetamide
CID 79323070
N-[1-(4-chlorophenyl)ethyl]-N-cyclopropyl-1-(2,2-dimethylpropanoyl)piperidine-4-carboxamide
CID 75872095

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 125120937) is 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid is C[C@@H](c1ccc(Cl)cc1)N(C(=O)Cn1cc(C(=O)O)nn1)C1CC1.
What is the InChIKey of 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is SLQFEYIKBRTNCY-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17ClN4O3/c1-10(11-2-4-12(17)5-3-11)21(13-6-7-13)15(22)9-20-8-14(16(23)24)18-19-20/h2-5,8,10,13H,6-7,9H2,1H3,(H,23,24)/t10-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 348.79 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-(4-chlorophenyl)ethyl]-cyclopropylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 125120937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).