dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

C15H16N4O6 — CID 4208144

IUPACdimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccc(OC)cc2)c1C(=O)OC
InChIInChI=1S/C15H16N4O6/c1-23-10-6-4-9(5-7-10)16-11(20)8-19-13(15(22)25-3)12(17-18-19)14(21)24-2/h4-7H,8H2,1-3H3,(H,16,20)
InChIKeyOFIGCFYMSJUYPX-UHFFFAOYSA-N
MW348.32 g/mol
LogP0.50
Rot. Bonds6

About dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 4208144) has the molecular formula C15H16N4O6 and a molecular weight of 348.32 g/mol. Its IUPAC name is dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID4208144
Molecular FormulaC15H16N4O6
Molecular Weight348.32 g/mol
Exact Mass348.11
IUPAC Namedimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccc(OC)cc2)c1C(=O)OC
InChIInChI=1S/C15H16N4O6/c1-23-10-6-4-9(5-7-10)16-11(20)8-19-13(15(22)25-3)12(17-18-19)14(21)24-2/h4-7H,8H2,1-3H3,(H,16,20)
InChIKeyOFIGCFYMSJUYPX-UHFFFAOYSA-N
XLogP0.50
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-acetyl-5-methyltriazol-1-yl)-N-(4-methoxyphenyl)acetamide
CID 82194694
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
1-(2-anilino-2-oxoethyl)-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 75528046
5-amino-N-(4-ethoxyphenyl)-1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4-carboxamide
CID 20853622
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 15994870
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53335046
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852202
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 12005381
dimethyl 1-[2-(4-methylphenyl)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927871
1-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 53366137

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 4208144) is dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2ccc(OC)cc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is OFIGCFYMSJUYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6/c1-23-10-6-4-9(5-7-10)16-11(20)8-19-13(15(22)25-3)12(17-18-19)14(21)24-2/h4-7H,8H2,1-3H3,(H,16,20).
What are the key properties of dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 348.32 g/mol, XLogP of 0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 4208144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).