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>18</sub>H<sub>17</sub>BrN<sub>8</sub>O<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	C₁₈H₁₇BrN₈O₂
Molecular Weight	457.28 g/mol
Exact Mass	456.0658 Da
InChI	InChI=1S/C18H17BrN8O2/c1-4-29-16(28)15-21-17-20-14(12-8-6-5-7-9-12)24-27(17)25-18(22-15)26-11(3)13(19)10(2)23-26/h5-9H,4H2,1-3H3,(H,20,21,22,24,25)
InChIKey	WKRUQAOOAGSFDE-UHFFFAOYSA-N
SMILES	CCOC(=O)C1=NC2=NC(=NN2N=C(N1)N3C(=C(C(=N3)C)Br)C)C4=CC=CC=C4
Number of Atoms	46
Number of H-Bond Acceptors	10
Number of H-Bond Donors	1
Atoms in the Largest π-System	24
XLogP	3.9

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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)