2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,3-dimethylphenyl)butanamide

Systemtic Name: 2-[3-azanyl-5-(phenylmethylsulfanyl)-1,2,4-triazol-4-yl]-N-(2,3-dimethylphenyl)butanamide Openeye Name: 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2,3-dimethylphenyl)butanamide CAS Name: 2-[3-amino-5-(phenylmethylthio)-1,2,4-triazol-4-yl]-N-(2,3-dimethylphenyl)butanamide IUPAC Name: 2-(3-amino-5-benzylsulfanyl-1,2,4-triazol-4-yl)-N-(2,3-dimethylphenyl)butanamide Traditional Name: 2-[3-amino-5-(benzylthio)-1,2,4-triazol-4-yl]-N-(2,3-dimethylphenyl)butyramide Formula: C21H25N5OS MolecularWeight: 395.5211

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)NC1=CC=CC(=C1C)C)N2C(=NN=C2SCC3=CC=CC=C3)N

Isomeric SMILES

CCC(C(=O)NC1=CC=CC(=C1C)C)N2C(=NN=C2SCC3=CC=CC=C3)N

InChI

InChI=1S/C21H25N5OS/c1-4-18(19(27)23-17-12-8-9-14(2)15(17)3)26-20(22)24-25-21(26)28-13-16-10-6-5-7-11-16/h5-12,18H,4,13H2,1-3H3,(H2,22,24)(H,23,27)