2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[4-allyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(1,3-benzodioxol-5-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[4-allyl-5-(1,3-benzodioxol-5-yl)-1,2,4-triazol-3-yl]thio]acetic acid Formula: C14H13N3O4S MolecularWeight: 319.33572

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN1C(=NN=C1SCC(=O)O)C2=CC3=C(C=C2)OCO3

Isomeric SMILES

C=CCN1C(=NN=C1SCC(=O)O)C2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C14H13N3O4S/c1-2-5-17-13(15-16-14(17)22-7-12(18)19)9-3-4-10-11(6-9)21-8-20-10/h2-4,6H,1,5,7-8H2,(H,18,19)