methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate

C11H16N6O4 — CID 103118053

IUPACmethyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)N2CCNC2=O)c1CCN
InChIInChI=1S/C11H16N6O4/c1-21-10(19)9-7(2-3-12)17(15-14-9)6-8(18)16-5-4-13-11(16)20/h2-6,12H2,1H3,(H,13,20)
InChIKeyMIURZFUSERBZDS-UHFFFAOYSA-N
MW296.29 g/mol
LogP-1.88
Rot. Bonds5

About methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate

methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate (PubChem CID 103118053) has the molecular formula C11H16N6O4 and a molecular weight of 296.29 g/mol. Its IUPAC name is methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
PubChem CID103118053
Molecular FormulaC11H16N6O4
Molecular Weight296.29 g/mol
Exact Mass296.12
IUPAC Namemethyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate
SMILESCOC(=O)c1nnn(CC(=O)N2CCNC2=O)c1CCN
InChIInChI=1S/C11H16N6O4/c1-21-10(19)9-7(2-3-12)17(15-14-9)6-8(18)16-5-4-13-11(16)20/h2-6,12H2,1H3,(H,13,20)
InChIKeyMIURZFUSERBZDS-UHFFFAOYSA-N
XLogP-1.88
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 5-1.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate?
The IUPAC name of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate (CID 103118053) is methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate is COC(=O)c1nnn(CC(=O)N2CCNC2=O)c1CCN.
What is the InChIKey of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate?
The InChIKey is MIURZFUSERBZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O4/c1-21-10(19)9-7(2-3-12)17(15-14-9)6-8(18)16-5-4-13-11(16)20/h2-6,12H2,1H3,(H,13,20).
What are the key properties of methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate?
methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate has a molecular weight of 296.29 g/mol, XLogP of -1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-aminoethyl)-1-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]triazole-4-carboxylate is sourced from PubChem (CID 103118053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).