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

C11H19N3O3 — CID 162717488

IUPACtert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate
SMILESCC(COCC(=O)OC(C)(C)C)c1cn[nH]n1
InChIInChI=1S/C11H19N3O3/c1-8(9-5-12-14-13-9)6-16-7-10(15)17-11(2,3)4/h5,8H,6-7H2,1-4H3,(H,12,13,14)
InChIKeyVHLNZCSJIQMKMT-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.27
Rot. Bonds5

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

tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate (PubChem CID 162717488) has the molecular formula C11H19N3O3 and a molecular weight of 241.29 g/mol. Its IUPAC name is tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate
PubChem CID162717488
Molecular FormulaC11H19N3O3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Nametert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate
SMILESCC(COCC(=O)OC(C)(C)C)c1cn[nH]n1
InChIInChI=1S/C11H19N3O3/c1-8(9-5-12-14-13-9)6-16-7-10(15)17-11(2,3)4/h5,8H,6-7H2,1-4H3,(H,12,13,14)
InChIKeyVHLNZCSJIQMKMT-UHFFFAOYSA-N
XLogP1.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate?
The IUPAC name of tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate (CID 162717488) is tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate is CC(COCC(=O)OC(C)(C)C)c1cn[nH]n1.
What is the InChIKey of tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate?
The InChIKey is VHLNZCSJIQMKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O3/c1-8(9-5-12-14-13-9)6-16-7-10(15)17-11(2,3)4/h5,8H,6-7H2,1-4H3,(H,12,13,14).
What are the key properties of tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate?
tert-butyl 2-[2-(2H-triazol-4-yl)propoxy]acetate has a molecular weight of 241.29 g/mol, XLogP of 1.27, 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)propoxy]acetate is sourced from PubChem (CID 162717488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).