2-[(2,5-dimethylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-4-thiophen-2-yl-1,2,4-triazol-3-one

Systemtic Name: 2-[(2,5-dimethylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-4-thiophen-2-yl-1,2,4-triazol-3-one Openeye Name: 2-[(2,5-dimethylphenyl)methyl]-5-(1-methylsulfonyl-4-piperidyl)-4-(2-thienyl)-1,2,4-triazol-3-one CAS Name: 2-[(2,5-dimethylphenyl)methyl]-5-(1-methylsulfonyl-4-piperidinyl)-4-thiophen-2-yl-1,2,4-triazol-3-one IUPAC Name: 2-[(2,5-dimethylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-4-thiophen-2-yl-1,2,4-triazol-3-one Traditional Name: 2-(2,5-dimethylbenzyl)-5-(1-mesyl-4-piperidyl)-4-(2-thienyl)-1,2,4-triazol-3-one Formula: C21H26N4O3S2 MolecularWeight: 446.58614

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CN2C(=O)N(C(=N2)C3CCN(CC3)S(=O)(=O)C)C4=CC=CS4

Isomeric SMILES

CC1=CC(=C(C=C1)C)CN2C(=O)N(C(=N2)C3CCN(CC3)S(=O)(=O)C)C4=CC=CS4

InChI

InChI=1S/C21H26N4O3S2/c1-15-6-7-16(2)18(13-15)14-24-21(26)25(19-5-4-12-29-19)20(22-24)17-8-10-23(11-9-17)30(3,27)28/h4-7,12-13,17H,8-11,14H2,1-3H3