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

C9H11N5O3 — CID 166903186

IUPACethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2nonc2C)n[nH]1
InChIInChI=1S/C9H11N5O3/c1-3-16-7(15)4-6-10-9(12-11-6)8-5(2)13-17-14-8/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyTUSKUUNRJMDQGV-UHFFFAOYSA-N
MW237.22 g/mol
LogP0.27
Rot. Bonds4

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

ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate (PubChem CID 166903186) has the molecular formula C9H11N5O3 and a molecular weight of 237.22 g/mol. Its IUPAC name is ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate
PubChem CID166903186
Molecular FormulaC9H11N5O3
Molecular Weight237.22 g/mol
Exact Mass237.09
IUPAC Nameethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2nonc2C)n[nH]1
InChIInChI=1S/C9H11N5O3/c1-3-16-7(15)4-6-10-9(12-11-6)8-5(2)13-17-14-8/h3-4H2,1-2H3,(H,10,11,12)
InChIKeyTUSKUUNRJMDQGV-UHFFFAOYSA-N
XLogP0.27
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.22
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate (CID 166903186) is ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate is CCOC(=O)Cc1nc(-c2nonc2C)n[nH]1.
What is the InChIKey of ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate?
The InChIKey is TUSKUUNRJMDQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O3/c1-3-16-7(15)4-6-10-9(12-11-6)8-5(2)13-17-14-8/h3-4H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate?
ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate has a molecular weight of 237.22 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methyl-1,2,5-oxadiazol-3-yl)-1H-1,2,4-triazol-5-yl]acetate is sourced from PubChem (CID 166903186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).