diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate

C16H24N4O4 — CID 15370415

IUPACdiethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=N/n1nnc(C)c1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24N4O4/c1-6-9-16(14(21)23-7-2,15(22)24-8-3)10-11-17-20-13(5)12(4)18-19-20/h6,11H,1,7-10H2,2-5H3/b17-11+
InChIKeyUJAPLMLIHSXTLJ-GZTJUZNOSA-N
MW336.39 g/mol
LogP1.81
Rot. Bonds9

About diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate

diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate (PubChem CID 15370415) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate
PubChem CID15370415
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Namediethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(C/C=N/n1nnc(C)c1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H24N4O4/c1-6-9-16(14(21)23-7-2,15(22)24-8-3)10-11-17-20-13(5)12(4)18-19-20/h6,11H,1,7-10H2,2-5H3/b17-11+
InChIKeyUJAPLMLIHSXTLJ-GZTJUZNOSA-N
XLogP1.81
TPSA95.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate (CID 15370415) is diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate is C=CCC(C/C=N/n1nnc(C)c1C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate?
The InChIKey is UJAPLMLIHSXTLJ-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-6-9-16(14(21)23-7-2,15(22)24-8-3)10-11-17-20-13(5)12(4)18-19-20/h6,11H,1,7-10H2,2-5H3/b17-11+.
What are the key properties of diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate?
diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate has a molecular weight of 336.39 g/mol, XLogP of 1.81, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2E)-2-(4,5-dimethyltriazol-1-yl)iminoethyl]-2-prop-2-enylpropanedioate is sourced from PubChem (CID 15370415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).