(2E)-2-[4-(4-bromophenyl)-3-(phenylmethyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanenitrile

Systemtic Name: (2E)-2-[4-(4-bromophenyl)-3-(phenylmethyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanenitrile Openeye Name: (2E)-2-[3-benzyl-4-(4-bromophenyl)thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile CAS Name: (2E)-2-[4-(4-bromophenyl)-3-(phenylmethyl)-2-thiazolylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile IUPAC Name: (2E)-2-[3-benzyl-4-(4-bromophenyl)-1,3-thiazol-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)acetonitrile Traditional Name: (2E)-2-[3-benzyl-4-(4-bromophenyl)-4-thiazolin-2-ylidene]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazol[4,3-a]azepin-3-yl)acetonitrile Formula: C25H22BrN5S MolecularWeight: 504.44468

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CCC2=NN=C(N2CC1)C(=C3N(C(=CS3)C4=CC=C(C=C4)Br)CC5=CC=CC=C5)C#N

Isomeric SMILES

C1CCC2=NN=C(N2CC1)/C(=C/3\N(C(=CS3)C4=CC=C(C=C4)Br)CC5=CC=CC=C5)/C#N

InChI

InChI=1S/C25H22BrN5S/c26-20-12-10-19(11-13-20)22-17-32-25(31(22)16-18-7-3-1-4-8-18)21(15-27)24-29-28-23-9-5-2-6-14-30(23)24/h1,3-4,7-8,10-13,17H,2,5-6,9,14,16H2/b25-21+