1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid

C13H13ClN4O3 — CID 66290988

IUPAC1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1ccccc1Cl)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H13ClN4O3/c1-17(6-9-4-2-3-5-10(9)14)12(19)8-18-7-11(13(20)21)15-16-18/h2-5,7H,6,8H2,1H3,(H,20,21)
InChIKeyGKHJHUIGUJQRJG-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.29
Rot. Bonds5

About 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid

1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid (PubChem CID 66290988) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
PubChem CID66290988
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
SMILESCN(Cc1ccccc1Cl)C(=O)Cn1cc(C(=O)O)nn1
InChIInChI=1S/C13H13ClN4O3/c1-17(6-9-4-2-3-5-10(9)14)12(19)8-18-7-11(13(20)21)15-16-18/h2-5,7H,6,8H2,1H3,(H,20,21)
InChIKeyGKHJHUIGUJQRJG-UHFFFAOYSA-N
XLogP1.29
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289328
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-(ethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66288911
1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazole-4-carbohydrazide
CID 63578074
1-[(2-chlorophenyl)methyl]-1-methylurea
CID 60703173
1-[2-[methyl(3-methylbutan-2-yl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66289111
[1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazol-4-yl]-thiomorpholin-4-ylmethanone
CID 42468640
1-[2-[ethyl(pyridin-4-ylmethyl)amino]-2-oxoethyl]triazole-4-carboxylic acid
CID 66290154
N-[(2-chlorophenyl)methyl]-N-methyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 7809240
N-[(2-chlorophenyl)methyl]-N-methyl-2-(methylamino)acetamide
CID 60686804
2-anilino-N-[(2-chlorophenyl)methyl]-N-methylacetamide
CID 60683247

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid (CID 66290988) is 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid is CN(Cc1ccccc1Cl)C(=O)Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
The InChIKey is GKHJHUIGUJQRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-17(6-9-4-2-3-5-10(9)14)12(19)8-18-7-11(13(20)21)15-16-18/h2-5,7H,6,8H2,1H3,(H,20,21).
What are the key properties of 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid?
1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid has a molecular weight of 308.73 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chlorophenyl)methyl-methylamino]-2-oxoethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 66290988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).