2-[(4-azanyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone

Systemtic Name: 2-[(4-azanyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone Openeye Name: 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone CAS Name: 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)thio]-1-(1-azepanyl)ethanone IUPAC Name: 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-1-(azepan-1-yl)ethanone Traditional Name: 2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)thio]-1-(azepan-1-yl)ethanone Formula: C16H21N5OS MolecularWeight: 331.43584

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C(=O)CSC2=NN=C(N2N)C3=CC=CC=C3

Isomeric SMILES

C1CCCN(CC1)C(=O)CSC2=NN=C(N2N)C3=CC=CC=C3

InChI

InChI=1S/C16H21N5OS/c17-21-15(13-8-4-3-5-9-13)18-19-16(21)23-12-14(22)20-10-6-1-2-7-11-20/h3-5,8-9H,1-2,6-7,10-12,17H2