4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate

Systemtic Name: 4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: 4-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)thio]methyl]benzoate IUPAC Name: 4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C18H15N4O2S- MolecularWeight: 351.4023

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)[O-])C3=CC=NC=C3

Isomeric SMILES

C=CCN1C(=NN=C1SCC2=CC=C(C=C2)C(=O)[O-])C3=CC=NC=C3

InChI

InChI=1S/C18H16N4O2S/c1-2-11-22-16(14-7-9-19-10-8-14)20-21-18(22)25-12-13-3-5-15(6-4-13)17(23)24/h2-10H,1,11-12H2,(H,23,24)/p-1