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

C15H15N5O6 — CID 15994870

IUPACdimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccccc2C(N)=O)c1C(=O)OC
InChIInChI=1S/C15H15N5O6/c1-25-14(23)11-12(15(24)26-2)20(19-18-11)7-10(21)17-9-6-4-3-5-8(9)13(16)22/h3-6H,7H2,1-2H3,(H2,16,22)(H,17,21)
InChIKeyZLNITECRPGDSHD-UHFFFAOYSA-N
MW361.31 g/mol
LogP-0.41
Rot. Bonds6

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

dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (PubChem CID 15994870) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
PubChem CID15994870
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Namedimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)Nc2ccccc2C(N)=O)c1C(=O)OC
InChIInChI=1S/C15H15N5O6/c1-25-14(23)11-12(15(24)26-2)20(19-18-11)7-10(21)17-9-6-4-3-5-8(9)13(16)22/h3-6H,7H2,1-2H3,(H2,16,22)(H,17,21)
InChIKeyZLNITECRPGDSHD-UHFFFAOYSA-N
XLogP-0.41
TPSA155.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

dimethyl 1-[2-(2,6-dichloroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 50927884
dimethyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 20852202
1-[2-(2-carbamoylanilino)-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 94935368
dimethyl 1-[2-(4-methoxyanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208144
dimethyl 1-[2-(3-fluoroanilino)-2-oxoethyl]triazole-4,5-dicarboxylate
CID 4208435
dimethyl 1-[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl]triazole-4,5-dicarboxylate
CID 12005381
methyl 5-amino-1-(2-anilino-2-oxoethyl)triazole-4-carboxylate
CID 4610938
2-[[2-(4-cyano-5-methyltriazol-1-yl)acetyl]amino]benzamide
CID 82202082
methyl 2-[[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]amino]benzoate
CID 2714539
dimethyl 1-(phenylmethoxymethyl)triazole-4,5-dicarboxylate
CID 14223190
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]benzamide
CID 110690082
ethyl 2-[[2-[4-[(2,3-dimethylphenyl)carbamoyl]-5-methyltriazol-1-yl]acetyl]amino]benzoate
CID 53365898

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate (CID 15994870) is dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)Nc2ccccc2C(N)=O)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
The InChIKey is ZLNITECRPGDSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6/c1-25-14(23)11-12(15(24)26-2)20(19-18-11)7-10(21)17-9-6-4-3-5-8(9)13(16)22/h3-6H,7H2,1-2H3,(H2,16,22)(H,17,21).
What are the key properties of dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate has a molecular weight of 361.31 g/mol, XLogP of -0.41, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(2-carbamoylanilino)-2-oxoethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 15994870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).