Molecule ID: 56945144

IUPAC Name: tert-butyl N-[6-[[(Z)-[(1-methyltetrazol-5-yl)-phenylmethylidene]amino]oxymethyl]pyridin-2-yl]carbamate

Description: The molecule is an oxime O-ether that is the (Z)-oxime derivative of 1-methyl-1H-tetrazol-5-yl phenyl ketone in which the hydrogen of the hydroxy group has been replaced by the N-tert-butoxycarbonyl derivative of a [6-(Boc-amino)pyridin-2-yl]methyl group. It is a novel fungicide developed for use on cereals. It has a role as an antifungal agrochemical. It is a carbamate ester, a member of tetrazoles, a member of pyridines, an oxime O-ether and a carbamate fungicide.

SMILES: Cn1nnnc1/C(=N\OCc1cccc(N=C(O)OC(C)(C)C)n1)c1ccccc1

SELFIES: [C][N][N][=N][N][=C][Ring1][Branch1][/C][=Branch2][Ring1][N][=N][\O][C][C][=C][C][=C][C][Branch1][#C][N][=C][Branch1][C][O][O][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]

InChI: InChI=1S/C20H23N7O3/c1-20(2,3)30-19(28)22-16-12-8-11-15(21-16)13-29-24-17(14-9-6-5-7-10-14)18-23-25-26-27(18)4/h5-12H,13H2,1-4H3,(H,21,22,28)/b24-17-

Molecular Properties:
- Polar Surface Area: 116.0 Ų
- LogP: 3.2