tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate

C10H17N3O3 — CID 86726531

IUPACtert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCc1cn[nH]n1
InChIInChI=1S/C10H17N3O3/c1-10(2,3)16-9(14)7-15-5-4-8-6-11-13-12-8/h6H,4-5,7H2,1-3H3,(H,11,12,13)
InChIKeyWGSAEKKVQCJECS-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.71
Rot. Bonds5

About tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate

tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate (PubChem CID 86726531) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate
PubChem CID86726531
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nametert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCc1cn[nH]n1
InChIInChI=1S/C10H17N3O3/c1-10(2,3)16-9(14)7-15-5-4-8-6-11-13-12-8/h6H,4-5,7H2,1-3H3,(H,11,12,13)
InChIKeyWGSAEKKVQCJECS-UHFFFAOYSA-N
XLogP0.71
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate (CID 86726531) is tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate is CC(C)(C)OC(=O)COCCc1cn[nH]n1.
What is the InChIKey of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate?
The InChIKey is WGSAEKKVQCJECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-10(2,3)16-9(14)7-15-5-4-8-6-11-13-12-8/h6H,4-5,7H2,1-3H3,(H,11,12,13).
What are the key properties of tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate?
tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate has a molecular weight of 227.26 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2H-triazol-4-yl)ethoxy]acetate is sourced from PubChem (CID 86726531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).