ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate

C10H12N6O4 — CID 697841

IUPACethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2NC(C)=O)c1C
InChIInChI=1S/C10H12N6O4/c1-4-19-10(18)7-5(2)16(15-12-7)9-8(11-6(3)17)13-20-14-9/h4H2,1-3H3,(H,11,13,17)
InChIKeyQYVSNRXIAXHSEF-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.09
Rot. Bonds4

About ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate

ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate (PubChem CID 697841) has the molecular formula C10H12N6O4 and a molecular weight of 280.24 g/mol. Its IUPAC name is ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate
PubChem CID697841
Molecular FormulaC10H12N6O4
Molecular Weight280.24 g/mol
Exact Mass280.09
IUPAC Nameethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate
SMILESCCOC(=O)c1nnn(-c2nonc2NC(C)=O)c1C
InChIInChI=1S/C10H12N6O4/c1-4-19-10(18)7-5(2)16(15-12-7)9-8(11-6(3)17)13-20-14-9/h4H2,1-3H3,(H,11,13,17)
InChIKeyQYVSNRXIAXHSEF-UHFFFAOYSA-N
XLogP0.09
TPSA125.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 5-methyl-1-(4-phenyl-1,2,5-oxadiazol-3-yl)triazole-4-carboxylate
CID 534110
1-[1-(4-amino-1,2,5-oxadiazol-3-yl)-5-methyltriazol-4-yl]ethanone
CID 538912
ethyl 1-(4-acetamidophenyl)-5-aminotriazole-4-carboxylate
CID 17039293
ethyl 5-methyl-1-pyridin-4-yltriazole-4-carboxylate
CID 101043740
ethyl 1-(5-cyano-1H-imidazol-4-yl)-5-methyltriazole-4-carboxylate
CID 10445721
ethyl 1-(4-methoxyphenyl)-5-methyltriazole-4-carboxylate
CID 43836208
ethyl 1,5-dimethyltriazole-4-carboxylate
CID 14969764
ethyl 1-(3,4-difluorophenyl)-5-methyltriazole-4-carboxylate
CID 58191733
ethyl 1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(4-ethoxyphenyl)triazole-4-carboxylate
CID 1263575
ethyl 1-(4-hydroxy-5-methoxycarbonylthiophen-2-yl)-5-methyltriazole-4-carboxylate
CID 54695623
ethyl 1-(3-chloro-2-methylphenyl)-5-methyltriazole-4-carboxylate
CID 43836315
ethyl 4-(4-acetyl-5-methyltriazol-1-yl)benzoate
CID 82201484

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate (CID 697841) is ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate is CCOC(=O)c1nnn(-c2nonc2NC(C)=O)c1C.
What is the InChIKey of ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate?
The InChIKey is QYVSNRXIAXHSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6O4/c1-4-19-10(18)7-5(2)16(15-12-7)9-8(11-6(3)17)13-20-14-9/h4H2,1-3H3,(H,11,13,17).
What are the key properties of ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate?
ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetamido-1,2,5-oxadiazol-3-yl)-5-methyltriazole-4-carboxylate is sourced from PubChem (CID 697841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).