Mrv0541 11101413102D          

 13 15  0  0  0  0            999 V2000
    9.7899   -2.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0448   -1.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8518   -1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4039   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1489   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3419   -3.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2289   -2.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838   -3.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8164   -3.4914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8963   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5638   -2.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3088   -3.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1067   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  8 12  2  0  0  0  0
  3 13  1  0  0  0  0
M  END
> <ID>
CHEBI:81783

> <NAME>
tricyclazole

> <DEFINITION>
A triazolobenzothiazole that is [1,2,4]triazolo[3,4-b][1,3]benzothiazole which is substituted at position 5 by a methyl group. A fungicide used for the control of rice blast, it is not approved for use within the European Union.

> <STAR>
3

> <SYNONYM>
5-methyl-striazolo-[3,4-b]benzothiazole; 5-methyl-1,2,4-triazolo[3,4-b]benzothiazole

> <IUPAC_NAME>
5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazole

> <BRAND_NAME>
Trizole; Tizole; Sivic; Pilarblas; Blascide; Blas-T

> <FORMULA>
C9H7N3S

> <MASS>
189.23700

> <MONOISOTOPIC_MASS>
189.03607

> <CHARGE>
0

> <SMILES>
Cc1cccc2sc3nncn3c12

> <INCHI>
InChI=1S/C9H7N3S/c1-6-3-2-4-7-8(6)12-5-10-11-9(12)13-7/h2-5H,1H3

> <INCHIKEY>
DQJCHOQLCLEDLL-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
41814-78-2

> <REAXYS_REGISTRY_NUMBER>
980261

> <CHEMIDPLUS>
41814-78-2

> <KEGG_COMPOUND_ACCESSION>
C18492

> <NIST_CHEMISTRY_WEBBOOK>
41814-78-2

> <PDBECHEM_ACCESSION>
BEA

> <PESTICIDES_ACCESSION>
tricyclazole

> <PUBMED_CITATION>
10888518; 15996714; 18488130; 19062069; 22933369; 23507498; 23973553; 25335466

$$$$