1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid

C16H18N4O5 — CID 6621849

IUPAC1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid
SMILESCCC(C(=O)Nc1cc(C)ccc1C)n1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H18N4O5/c1-4-11(14(21)17-10-7-8(2)5-6-9(10)3)20-13(16(24)25)12(15(22)23)18-19-20/h5-7,11H,4H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)
InChIKeyKXZZVHYQFRNDLE-UHFFFAOYSA-N
MW346.34 g/mol
LogP1.88
Rot. Bonds6

About 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid

1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid (PubChem CID 6621849) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid
PubChem CID6621849
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid
SMILESCCC(C(=O)Nc1cc(C)ccc1C)n1nnc(C(=O)O)c1C(=O)O
InChIInChI=1S/C16H18N4O5/c1-4-11(14(21)17-10-7-8(2)5-6-9(10)3)20-13(16(24)25)12(15(22)23)18-19-20/h5-7,11H,4H2,1-3H3,(H,17,21)(H,22,23)(H,24,25)
InChIKeyKXZZVHYQFRNDLE-UHFFFAOYSA-N
XLogP1.88
TPSA134.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-(2,5-dimethylphenyl)butanamide
CID 55433773
2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-(2,5-dimethylphenyl)butanamide
CID 53056516
N-(2,5-dimethylphenyl)-2-(2-methyl-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl)butanamide
CID 20928806
(2S)-N-(2,4-dimethylphenyl)-2-[3-(4-methylphenyl)-6-oxopyridazin-1-yl]butanamide
CID 92735342
diethyl 1-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylate
CID 15990551
2-[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,5-dimethylphenyl)butanamide
CID 46306185
2-[(2,5-dimethylphenyl)carbamoyloxy]butanoic acid
CID 175493972
2-[1-(2,5-dimethylanilino)-1-oxopropan-2-yl]sulfanylbutanoic acid
CID 82180582
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
(2S,3R)-N-(2,5-dimethylphenyl)-3-methyl-2-phenylpentanamide
CID 8712534
2-amino-N-(2,5-dimethylphenyl)-4-methylpentanamide
CID 24690389
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid?
The IUPAC name of 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid (CID 6621849) is 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid.
What is the SMILES notation for 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid?
The canonical SMILES for 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid is CCC(C(=O)Nc1cc(C)ccc1C)n1nnc(C(=O)O)c1C(=O)O.
What is the InChIKey of 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid?
The InChIKey is KXZZVHYQFRNDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-4-11(14(21)17-10-7-8(2)5-6-9(10)3)20-13(16(24)25)12(15(22)23)18-19-20/h5-7,11H,4H2,1-3H3,(H,17,21)(H,22,23)(H,24,25).
What are the key properties of 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid?
1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid has a molecular weight of 346.34 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,5-dimethylanilino)-1-oxobutan-2-yl]triazole-4,5-dicarboxylic acid is sourced from PubChem (CID 6621849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).