tert-butyl 4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]carbonylpiperazine-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]carbonylpiperazine-1-carboxylate Openeye Name: tert-butyl 4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperazine-1-carboxylate CAS Name: 4-[oxo-[4-[(1H-1,2,4-triazol-5-ylthio)methyl]phenyl]methyl]-1-piperazinecarboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)benzoyl]piperazine-1-carboxylate Traditional Name: 4-[4-[(1H-1,2,4-triazol-5-ylthio)methyl]benzoyl]piperazine-1-carboxylic acid tert-butyl ester Formula: C19H25N5O3S MolecularWeight: 403.4985

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)CSC3=NC=NN3

Isomeric SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=CC=C(C=C2)CSC3=NC=NN3

InChI

InChI=1S/C19H25N5O3S/c1-19(2,3)27-18(26)24-10-8-23(9-11-24)16(25)15-6-4-14(5-7-15)12-28-17-20-13-21-22-17/h4-7,13H,8-12H2,1-3H3,(H,20,21,22)