methyl 4-(azepan-1-ylmethyl)-3-thiophen-2-yl-2-(1H-1,2,4-triazol-5-yl)benzoate

Systemtic Name: methyl 4-(azepan-1-ylmethyl)-3-thiophen-2-yl-2-(1H-1,2,4-triazol-5-yl)benzoate Openeye Name: methyl 4-(azepan-1-ylmethyl)-3-(2-thienyl)-2-(1H-1,2,4-triazol-5-yl)benzoate CAS Name: 4-(1-azepanylmethyl)-3-thiophen-2-yl-2-(1H-1,2,4-triazol-5-yl)benzoic acid methyl ester IUPAC Name: methyl 4-(azepan-1-ylmethyl)-3-thiophen-2-yl-2-(1H-1,2,4-triazol-5-yl)benzoate Traditional Name: 4-(azepan-1-ylmethyl)-3-(2-thienyl)-2-(1H-1,2,4-triazol-5-yl)benzoic acid methyl ester Formula: C21H24N4O2S MolecularWeight: 396.50586

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=C(C(=C(C=C1)CN2CCCCCC2)C3=CC=CS3)C4=NC=NN4

Isomeric SMILES

COC(=O)C1=C(C(=C(C=C1)CN2CCCCCC2)C3=CC=CS3)C4=NC=NN4

InChI

InChI=1S/C21H24N4O2S/c1-27-21(26)16-9-8-15(13-25-10-4-2-3-5-11-25)18(17-7-6-12-28-17)19(16)20-22-14-23-24-20/h6-9,12,14H,2-5,10-11,13H2,1H3,(H,22,23,24)