(3S)-3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Systemtic Name: (3S)-3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: (3S)-3-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: (3S)-3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: (3S)-3-[[5-(4-tert-butylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: (3S)-3-[[4-allyl-5-(4-tert-butylphenyl)-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C21H28N4OS MolecularWeight: 384.53822

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)SC3CCCCNC3=O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C2=NN=C(N2CC=C)S[C@H]3CCCCNC3=O

InChI

InChI=1S/C21H28N4OS/c1-5-14-25-18(15-9-11-16(12-10-15)21(2,3)4)23-24-20(25)27-17-8-6-7-13-22-19(17)26/h5,9-12,17H,1,6-8,13-14H2,2-4H3,(H,22,26)/t17-/m0/s1