diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate

C13H21N3O4 — CID 103973062

IUPACdiethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC)(Cc1ncnn1C)C(=O)OCC
InChIInChI=1S/C13H21N3O4/c1-5-13(11(17)19-6-2,12(18)20-7-3)8-10-14-9-15-16(10)4/h9H,5-8H2,1-4H3
InChIKeyNLCWRJOPEVLGOM-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.88
Rot. Bonds7

About diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate

diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate (PubChem CID 103973062) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
PubChem CID103973062
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Namediethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC)(Cc1ncnn1C)C(=O)OCC
InChIInChI=1S/C13H21N3O4/c1-5-13(11(17)19-6-2,12(18)20-7-3)8-10-14-9-15-16(10)4/h9H,5-8H2,1-4H3
InChIKeyNLCWRJOPEVLGOM-UHFFFAOYSA-N
XLogP0.88
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]butanoic acid
CID 103974479
3-ethoxy-3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 116747050
5-[2-(bromomethyl)-2-methylbutyl]-1-methyl-1,2,4-triazole
CID 66049188
2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propan-2-amine
CID 64673278
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 79472097
3,3-dimethyl-1-(2-methyl-1,2,4-triazol-3-yl)pentan-2-one
CID 114980061
diethyl 2-ethyl-2-(pyridin-2-ylmethyl)propanedioate
CID 103973006
methyl 2-(aminomethyl)-2-cyclopropyl-3-(2-methyl-1,2,4-triazol-3-yl)propanoate
CID 106489590
1-amino-2-methyl-3-(2-methyl-1,2,4-triazol-3-yl)propan-2-ol
CID 66001850
ethyl 4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzoate
CID 65416220
ethyl 2-(2-methyl-1,2,4-triazol-3-yl)butanoate
CID 79471366
ethyl 2-(aminomethyl)-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pentanoate
CID 106488249

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate (CID 103973062) is diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate is CCOC(=O)C(CC)(Cc1ncnn1C)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate?
The InChIKey is NLCWRJOPEVLGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-5-13(11(17)19-6-2,12(18)20-7-3)8-10-14-9-15-16(10)4/h9H,5-8H2,1-4H3.
What are the key properties of diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate?
diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate has a molecular weight of 283.33 g/mol, XLogP of 0.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]propanedioate is sourced from PubChem (CID 103973062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).