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

C14H23N3O4 — CID 103973068

IUPACdiethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC)(Cc1ncnn1CC)C(=O)OCC
InChIInChI=1S/C14H23N3O4/c1-5-14(12(18)20-7-3,13(19)21-8-4)9-11-15-10-16-17(11)6-2/h10H,5-9H2,1-4H3
InChIKeyLTDQRHSPQZLUQS-UHFFFAOYSA-N
MW297.36 g/mol
LogP1.36
Rot. Bonds8

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

diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate (PubChem CID 103973068) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate
PubChem CID103973068
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namediethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate
SMILESCCOC(=O)C(CC)(Cc1ncnn1CC)C(=O)OCC
InChIInChI=1S/C14H23N3O4/c1-5-14(12(18)20-7-3,13(19)21-8-4)9-11-15-10-16-17(11)6-2/h10H,5-9H2,1-4H3
InChIKeyLTDQRHSPQZLUQS-UHFFFAOYSA-N
XLogP1.36
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate (CID 103973068) is diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate is CCOC(=O)C(CC)(Cc1ncnn1CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate?
The InChIKey is LTDQRHSPQZLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-14(12(18)20-7-3,13(19)21-8-4)9-11-15-10-16-17(11)6-2/h10H,5-9H2,1-4H3.
What are the key properties of diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate?
diethyl 2-ethyl-2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate has a molecular weight of 297.36 g/mol, XLogP of 1.36, 8 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-ethyl-1,2,4-triazol-3-yl)methyl]propanedioate is sourced from PubChem (CID 103973068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).