3-[[4-azanyl-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one

Systemtic Name: 3-[[4-azanyl-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Openeye Name: 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one CAS Name: 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]-2-azepanone IUPAC Name: 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]azepan-2-one Traditional Name: 3-[[4-amino-5-[(4-tert-butylphenoxy)methyl]-1,2,4-triazol-3-yl]thio]azepan-2-one Formula: C19H27N5O2S MolecularWeight: 389.51498

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)OCC2=NN=C(N2N)SC3CCCCNC3=O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)OCC2=NN=C(N2N)SC3CCCCNC3=O

InChI

InChI=1S/C19H27N5O2S/c1-19(2,3)13-7-9-14(10-8-13)26-12-16-22-23-18(24(16)20)27-15-6-4-5-11-21-17(15)25/h7-10,15H,4-6,11-12,20H2,1-3H3,(H,21,25)