dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate

C15H15N5O6 — CID 12005332

IUPACdimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OC
InChIInChI=1S/C15H15N5O6/c1-25-13(22)11-12(14(23)26-2)20(19-18-11)8-10(21)17-15(24)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,16,17,21,24)
InChIKeyJMRIYJLBUKQIEN-UHFFFAOYSA-N
MW361.31 g/mol
LogP0.20
Rot. Bonds5

About dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate

dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate (PubChem CID 12005332) has the molecular formula C15H15N5O6 and a molecular weight of 361.31 g/mol. Its IUPAC name is dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate
PubChem CID12005332
Molecular FormulaC15H15N5O6
Molecular Weight361.31 g/mol
Exact Mass361.10
IUPAC Namedimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate
SMILESCOC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OC
InChIInChI=1S/C15H15N5O6/c1-25-13(22)11-12(14(23)26-2)20(19-18-11)8-10(21)17-15(24)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,16,17,21,24)
InChIKeyJMRIYJLBUKQIEN-UHFFFAOYSA-N
XLogP0.20
TPSA141.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate (CID 12005332) is dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate is COC(=O)c1nnn(CC(=O)NC(=O)Nc2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate?
The InChIKey is JMRIYJLBUKQIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O6/c1-25-13(22)11-12(14(23)26-2)20(19-18-11)8-10(21)17-15(24)16-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,16,17,21,24).
What are the key properties of dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate?
dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate has a molecular weight of 361.31 g/mol, XLogP of 0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-oxo-2-(phenylcarbamoylamino)ethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 12005332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).