2-[[5-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate

Systemtic Name: 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]ethanoate Openeye Name: 2-[[4-allyl-5-(phenoxymethyl)-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate CAS Name: 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate IUPAC Name: 2-[[5-(phenoxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-4-ium-3-yl]sulfanyl]acetate Traditional Name: 2-[[4-allyl-5-(phenoxymethyl)-1H-1,2,4-triazol-4-ium-3-yl]thio]acetate Formula: C14H15N3O3S MolecularWeight: 305.3522

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Descriptors Computed from Structure

Canonical SMILES:

C=CC[N+]1=C(NN=C1SCC(=O)[O-])COC2=CC=CC=C2

Isomeric SMILES

C=CC[N+]1=C(NN=C1SCC(=O)[O-])COC2=CC=CC=C2

InChI

InChI=1S/C14H15N3O3S/c1-2-8-17-12(9-20-11-6-4-3-5-7-11)15-16-14(17)21-10-13(18)19/h2-7H,1,8-10H2,(H,18,19)