Molecule ID: 39040

IUPAC Name: 8-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole

Description: The molecule is 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. It has a role as a melanin synthesis inhibitor and an antifungal agrochemical. It is a conjugate base of a 5-methyl[1,2,4]triazolo[3,4-b][1,3]benzothiazol-1-ium.

SMILES: Cc1cccc2sc3nncn3c12

SELFIES: [C][C][=C][C][=C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Ring1][N][=Ring1][Branch2]

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

Molecular Properties:
- Polar Surface Area: 58.4 Ų
- LogP: 1.7