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

C13H11BrN4O5 — CID 112707385

IUPAC1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)O)c2C(=O)O)c(Br)c1
InChIInChI=1S/C13H11BrN4O5/c1-6-2-3-8(7(14)4-6)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)
InChIKeyKIFRBOBBQZDVJO-UHFFFAOYSA-N
MW383.16 g/mol
LogP1.38
Rot. Bonds5

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

1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid (PubChem CID 112707385) has the molecular formula C13H11BrN4O5 and a molecular weight of 383.16 g/mol. Its IUPAC name is 1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
PubChem CID112707385
Molecular FormulaC13H11BrN4O5
Molecular Weight383.16 g/mol
Exact Mass381.99
IUPAC Name1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
SMILESCc1ccc(NC(=O)Cn2nnc(C(=O)O)c2C(=O)O)c(Br)c1
InChIInChI=1S/C13H11BrN4O5/c1-6-2-3-8(7(14)4-6)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)
InChIKeyKIFRBOBBQZDVJO-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-(4-bromo-2-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 112707371
2-(benzotriazol-1-yl)-N-(2-bromo-4-methylphenyl)acetamide
CID 856354
1-[2-(2-ethylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid
CID 20852247
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromo-4-methylphenyl)-5-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]triazole-4-carboxamide
CID 53335143
diethyl 1-[2-(2-chloro-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 6619290
N-(2-bromo-4-methylphenyl)-2-(2-oxopiperidin-1-yl)acetamide
CID 110689876
2-[4-(2-aminopropan-2-yl)triazol-1-yl]-N-(2-bromo-4-methylphenyl)acetamide
CID 63999160
1-[2-(3-methylanilino)-2-oxoethyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82194590
N-(2-bromo-4-methylphenyl)-2-(3-oxo-8-phenoxy-[1,2,4]triazolo[4,3-a]pyrazin-2-yl)acetamide
CID 46397328
N-(2-bromo-4-methylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923517
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-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid (CID 112707385) is 1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid is Cc1ccc(NC(=O)Cn2nnc(C(=O)O)c2C(=O)O)c(Br)c1.
What is the InChIKey of 1-[2-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
The InChIKey is KIFRBOBBQZDVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O5/c1-6-2-3-8(7(14)4-6)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-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid?
1-[2-(2-bromo-4-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-(2-bromo-4-methylanilino)-2-oxoethyl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 112707385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).