1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid

C13H11BrN4O5 — CID 112707371

IUPAC1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)Cn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C13H11BrN4O5/c1-6-4-7(14)2-3-8(6)15-9(19)5-18-11(13(22)23)10(12(20)21)16-17-18/h2-4H,5H2,1H3,(H,15,19)(H,20,21)(H,22,23)
InChIKeyHXYPUDOKKNMHDL-UHFFFAOYSA-N
MW383.16 g/mol
LogP1.38
Rot. Bonds5

About 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid

1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid (PubChem CID 112707371) has the molecular formula C13H11BrN4O5 and a molecular weight of 383.16 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
PubChem CID112707371
Molecular FormulaC13H11BrN4O5
Molecular Weight383.16 g/mol
Exact Mass381.99
IUPAC Name1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
SMILESCc1cc(Br)ccc1NC(=O)Cn1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C13H11BrN4O5/c1-6-4-7(14)2-3-8(6)15-9(19)5-18-11(13(22)23)10(12(20)21)16-17-18/h2-4H,5H2,1H3,(H,15,19)(H,20,21)(H,22,23)
InChIKeyHXYPUDOKKNMHDL-UHFFFAOYSA-N
XLogP1.38
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.16
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707385
1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 20852247
N-(4-bromo-2-methylphenyl)-2-pyrrol-1-ylacetamide
CID 110688631
N-(4-bromo-2-methylphenyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 7634164
5-ethyl-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62061235
1-[2-(2-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194591
N-(4-bromo-2-methylphenyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 5007859
N-(4-bromo-2-methylphenyl)-2-[5-(4-chlorophenyl)tetrazol-2-yl]acetamide
CID 26685438
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
N-(4-bromo-2-methylphenyl)-2-[5-(phenoxymethyl)tetrazol-2-yl]acetamide
CID 9091606
N-(4-bromo-2-methylphenyl)-2-[3-(3,4-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
CID 46923359
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366045

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid (CID 112707371) is 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid is Cc1cc(Br)ccc1NC(=O)Cn1nnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The InChIKey is HXYPUDOKKNMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O5/c1-6-4-7(14)2-3-8(6)15-9(19)5-18-11(13(22)23)10(12(20)21)16-17-18/h2-4H,5H2,1H3,(H,15,19)(H,20,21)(H,22,23).
What are the key properties of 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid has a molecular weight of 383.16 g/mol, XLogP of 1.38, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 112707371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).