ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate

C12H19N3O3 — CID 166806327

IUPACethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CC2CCOCC2)n[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-18-12(16)8-11-13-10(14-15-11)7-9-3-5-17-6-4-9/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyNQXGHSJFLUKZRW-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.88
Rot. Bonds5

About ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate

ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 166806327) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID166806327
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(CC2CCOCC2)n[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-18-12(16)8-11-13-10(14-15-11)7-9-3-5-17-6-4-9/h9H,2-8H2,1H3,(H,13,14,15)
InChIKeyNQXGHSJFLUKZRW-UHFFFAOYSA-N
XLogP0.88
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate (CID 166806327) is ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(CC2CCOCC2)n[nH]1.
What is the InChIKey of ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is NQXGHSJFLUKZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-18-12(16)8-11-13-10(14-15-11)7-9-3-5-17-6-4-9/h9H,2-8H2,1H3,(H,13,14,15).
What are the key properties of ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 253.30 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(oxan-4-ylmethyl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 166806327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).