diethyl 2-(triazol-1-yl)propanedioate

C9H13N3O4 — CID 11694289

IUPACdiethyl 2-(triazol-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ccnn1
InChIInChI=1S/C9H13N3O4/c1-3-15-8(13)7(9(14)16-4-2)12-6-5-10-11-12/h5-7H,3-4H2,1-2H3
InChIKeyVGCIEPOGVSEJPD-UHFFFAOYSA-N
MW227.22 g/mol
LogP-0.05
Rot. Bonds5

About diethyl 2-(triazol-1-yl)propanedioate

diethyl 2-(triazol-1-yl)propanedioate (PubChem CID 11694289) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is diethyl 2-(triazol-1-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(triazol-1-yl)propanedioate
PubChem CID11694289
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Namediethyl 2-(triazol-1-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)n1ccnn1
InChIInChI=1S/C9H13N3O4/c1-3-15-8(13)7(9(14)16-4-2)12-6-5-10-11-12/h5-7H,3-4H2,1-2H3
InChIKeyVGCIEPOGVSEJPD-UHFFFAOYSA-N
XLogP-0.05
TPSA83.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-0.05
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-(triazol-1-yl)propanedioate?
The IUPAC name of diethyl 2-(triazol-1-yl)propanedioate (CID 11694289) is diethyl 2-(triazol-1-yl)propanedioate.
What is the SMILES notation for diethyl 2-(triazol-1-yl)propanedioate?
The canonical SMILES for diethyl 2-(triazol-1-yl)propanedioate is CCOC(=O)C(C(=O)OCC)n1ccnn1.
What is the InChIKey of diethyl 2-(triazol-1-yl)propanedioate?
The InChIKey is VGCIEPOGVSEJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-3-15-8(13)7(9(14)16-4-2)12-6-5-10-11-12/h5-7H,3-4H2,1-2H3.
What are the key properties of diethyl 2-(triazol-1-yl)propanedioate?
diethyl 2-(triazol-1-yl)propanedioate has a molecular weight of 227.22 g/mol, XLogP of -0.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(triazol-1-yl)propanedioate is sourced from PubChem (CID 11694289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).