Molecule ID: 39385

IUPAC Name: 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

Description: The molecule is a member of the class of triazoles that is 1-hydroxy-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one in which the hydroxyl hydrogen is replaced by a 4-chlorophenyl group. It is a member of triazoles, a member of monochlorobenzenes, an aromatic ether, a ketone and a hemiaminal ether.

SMILES: CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1

SELFIES: [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][Ring1][Branch1]

InChI: InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3

Molecular Properties:
- Polar Surface Area: 57.0 Ų
- LogP: 2.8