Molecule ID: 41909

IUPAC Name: 4-amino-6-tert-butyl-2H-1,2,4-triazine-3,5-dione

Description: The molecule is a member of the class of 1,2,4-triazines that is 1,2,4-triazine-3,5(2H,4H)-dione substituted by an amino group at position 4 and a tert-butyl group at position 6. It is a metabolite of metribuzin. It has a role as a marine xenobiotic metabolite. It is a diketone and a member of 1,2,4-triazines.

SMILES: CC(C)(C)c1nnc(O)n(N)c1=O

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

InChI: InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)

Molecular Properties:
- Polar Surface Area: 87.8 Ų
- LogP: -0.1