Synthesis of novel [1,2,4]triazolo[1,5-b][1,2,4,5]tetrazines and investigation of their fungistatic activity

Anna V. Korotina, Svetlana G. Tolshchina, Rashida I. Ishmetova, Natalya P. Evstigneeva, Natalya A. Gerasimova, Natalya V. Zilberberg, Nikolay V. Kungurov, Gennady L. Rusinov, Oleg N. Chupakhin and Valery N. Charushin

Beilstein J. Org. Chem. 2022, 18, 243–250. https://doi.org/10.3762/bjoc.18.29

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Chemical structure C<sub>5</sub>H<sub>7</sub>NO<sub>2</sub>

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Extracted from

Scheme 4

Chemical Information

Calculated using the Chemistry Development Kit 2.12

Property Name	Property Value
Molecular Formula	C₅H₇NO₂
Molecular Weight	113.11 g/mol
Exact Mass	113.0477 Da
InChI	InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3
InChIKey	ZIUSEGSNTOUIPT-UHFFFAOYSA-N
SMILES	CCOC(=O)CC#N
Number of Atoms	15
Number of H-Bond Acceptors	3
Number of H-Bond Donors	0
Atoms in the Largest π-System	3
XLogP	0.0

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Operator	Resulting query
aromatic	the word “aromatic”
aromatic aldehyde	the word “aromatic” OR “aldehyde”
+aromatic +aldehyde	both words “aromatic” AND “aldehyde”
+aromatic -aldehyde	the word “aromatic” but NOT “aldehyde”
“aromatic aldehyde”	the exact phrase “aromatic aldehyde”
benz*	words which begin with “benz”, such as “benzene” or “benzyl”
benz*yl	words that begin with “benz” and end with “yl”, such as “benzyl” or “benzoyl”
benzyl~	words that are close to the word “benzyl”, such as “benzoyl” (i.e., fuzzy search)