4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole

C5H7N3O3 — CID 174968100

IUPAC4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole
SMILESCC(OC1OO1)c1cn[nH]n1
InChIInChI=1S/C5H7N3O3/c1-3(9-5-10-11-5)4-2-6-8-7-4/h2-3,5H,1H3,(H,6,7,8)
InChIKeyGNCMGVYPTINZOO-UHFFFAOYSA-N
MW157.13 g/mol
LogP0.13
Rot. Bonds3

About 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole

4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole (PubChem CID 174968100) has the molecular formula C5H7N3O3 and a molecular weight of 157.13 g/mol. Its IUPAC name is 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole.

Molecular Properties

Compound Name4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole
PubChem CID174968100
Molecular FormulaC5H7N3O3
Molecular Weight157.13 g/mol
Exact Mass157.05
IUPAC Name4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole
SMILESCC(OC1OO1)c1cn[nH]n1
InChIInChI=1S/C5H7N3O3/c1-3(9-5-10-11-5)4-2-6-8-7-4/h2-3,5H,1H3,(H,6,7,8)
InChIKeyGNCMGVYPTINZOO-UHFFFAOYSA-N
XLogP0.13
TPSA75.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.13
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole?
The IUPAC name of 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole (CID 174968100) is 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole.
What is the SMILES notation for 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole?
The canonical SMILES for 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole is CC(OC1OO1)c1cn[nH]n1.
What is the InChIKey of 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole?
The InChIKey is GNCMGVYPTINZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3O3/c1-3(9-5-10-11-5)4-2-6-8-7-4/h2-3,5H,1H3,(H,6,7,8).
What are the key properties of 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole?
4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole has a molecular weight of 157.13 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(dioxiran-3-yloxy)ethyl]-2H-triazole is sourced from PubChem (CID 174968100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).