2-(azocan-1-ium-1-ylmethyl)-4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione

Systemtic Name: 2-(azocan-1-ium-1-ylmethyl)-4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione Openeye Name: 2-(azocan-1-ium-1-ylmethyl)-4-(4-ethoxyphenyl)-5-(4-pyridyl)-1,2,4-triazole-3-thione CAS Name: 2-(1-azocan-1-iumylmethyl)-4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione IUPAC Name: 2-(azocan-1-ium-1-ylmethyl)-4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazole-3-thione Traditional Name: 2-(azocan-1-ium-1-ylmethyl)-4-p-phenetyl-5-(4-pyridyl)-1,2,4-triazole-3-thione Formula: C23H30N5OS+ MolecularWeight: 424.5822

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCCCCC3)C4=CC=NC=C4

Isomeric SMILES

CCOC1=CC=C(C=C1)N2C(=NN(C2=S)C[NH+]3CCCCCCC3)C4=CC=NC=C4

InChI

InChI=1S/C23H29N5OS/c1-2-29-21-10-8-20(9-11-21)28-22(19-12-14-24-15-13-19)25-27(23(28)30)18-26-16-6-4-3-5-7-17-26/h8-15H,2-7,16-18H2,1H3/p+1