2-(3,4-dimethoxyphenyl)ethyl-methyl-[(4-prop-2-enyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium

Systemtic Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(4-prop-2-enyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium Openeye Name: [4-allyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-[2-(3,4-dimethoxyphenyl)ethyl]-methyl-ammonium CAS Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(4-prop-2-enyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]ammonium IUPAC Name: 2-(3,4-dimethoxyphenyl)ethyl-methyl-[(4-prop-2-enyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]azanium Traditional Name: [4-allyl-3-(4-pyridyl)-5-thioxo-1,2,4-triazol-1-yl]methyl-homoveratryl-methyl-ammonium Formula: C22H28N5O2S+ MolecularWeight: 426.55502

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+](CCC1=CC(=C(C=C1)OC)OC)CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC=C

Isomeric SMILES

C[NH+](CCC1=CC(=C(C=C1)OC)OC)CN2C(=S)N(C(=N2)C3=CC=NC=C3)CC=C

InChI

InChI=1S/C22H27N5O2S/c1-5-13-26-21(18-8-11-23-12-9-18)24-27(22(26)30)16-25(2)14-10-17-6-7-19(28-3)20(15-17)29-4/h5-9,11-12,15H,1,10,13-14,16H2,2-4H3/p+1