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

C14H23N3O4 — CID 103972891

IUPACdiethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate
SMILESCCCC(Cc1ncnn1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23N3O4/c1-5-8-14(12(18)20-6-2,13(19)21-7-3)9-11-15-10-16-17(11)4/h10H,5-9H2,1-4H3
InChIKeyKLDZTDFZIIILDT-UHFFFAOYSA-N
MW297.35 g/mol
LogP1.27
Rot. Bonds8

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

diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate (PubChem CID 103972891) has the molecular formula C14H23N3O4 and a molecular weight of 297.35 g/mol. Its IUPAC name is diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate
PubChem CID103972891
Molecular FormulaC14H23N3O4
Molecular Weight297.35 g/mol
Exact Mass297.17
IUPAC Namediethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate
SMILESCCCC(Cc1ncnn1C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H23N3O4/c1-5-8-14(12(18)20-6-2,13(19)21-7-3)9-11-15-10-16-17(11)4/h10H,5-9H2,1-4H3
InChIKeyKLDZTDFZIIILDT-UHFFFAOYSA-N
XLogP1.27
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.27
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-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate?
The IUPAC name of diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate (CID 103972891) is diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate?
The canonical SMILES for diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate is CCCC(Cc1ncnn1C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate?
The InChIKey is KLDZTDFZIIILDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-5-8-14(12(18)20-6-2,13(19)21-7-3)9-11-15-10-16-17(11)4/h10H,5-9H2,1-4H3.
What are the key properties of diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate?
diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate has a molecular weight of 297.35 g/mol, XLogP of 1.27, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2-methyl-1,2,4-triazol-3-yl)methyl]-2-propylpropanedioate is sourced from PubChem (CID 103972891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).