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

C9H12N6O3 — CID 135398196

IUPACethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2nonc2N)n(C)n1
InChIInChI=1S/C9H12N6O3/c1-3-17-6(16)4-5-11-9(15(2)12-5)7-8(10)14-18-13-7/h3-4H2,1-2H3,(H2,10,14)
InChIKeyZCIYSPWXZRJKJP-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.45
Rot. Bonds4

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

ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate (PubChem CID 135398196) has the molecular formula C9H12N6O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate
PubChem CID135398196
Molecular FormulaC9H12N6O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Nameethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate
SMILESCCOC(=O)Cc1nc(-c2nonc2N)n(C)n1
InChIInChI=1S/C9H12N6O3/c1-3-17-6(16)4-5-11-9(15(2)12-5)7-8(10)14-18-13-7/h3-4H2,1-2H3,(H2,10,14)
InChIKeyZCIYSPWXZRJKJP-UHFFFAOYSA-N
XLogP-0.45
TPSA121.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate?
The IUPAC name of ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate (CID 135398196) is ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate?
The canonical SMILES for ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate is CCOC(=O)Cc1nc(-c2nonc2N)n(C)n1.
What is the InChIKey of ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate?
The InChIKey is ZCIYSPWXZRJKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N6O3/c1-3-17-6(16)4-5-11-9(15(2)12-5)7-8(10)14-18-13-7/h3-4H2,1-2H3,(H2,10,14).
What are the key properties of ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate?
ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate has a molecular weight of 252.23 g/mol, XLogP of -0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(4-amino-1,2,5-oxadiazol-3-yl)-1-methyl-1,2,4-triazol-3-yl]acetate is sourced from PubChem (CID 135398196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).