2-[[5-(benzotriazol-1-ylmethyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid

Systemtic Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]ethanoic acid Openeye Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid CAS Name: 2-[[5-(1-benzotriazolylmethyl)-4-phenethyl-1,2,4-triazol-3-yl]thio]acetic acid IUPAC Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-phenethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid Traditional Name: 2-[[5-(benzotriazol-1-ylmethyl)-4-phenethyl-1,2,4-triazol-3-yl]thio]acetic acid Formula: C19H18N6O2S MolecularWeight: 394.45022

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)CCN2C(=NN=C2SCC(=O)O)CN3C4=CC=CC=C4N=N3

Isomeric SMILES

C1=CC=C(C=C1)CCN2C(=NN=C2SCC(=O)O)CN3C4=CC=CC=C4N=N3

InChI

InChI=1S/C19H18N6O2S/c26-18(27)13-28-19-22-21-17(24(19)11-10-14-6-2-1-3-7-14)12-25-16-9-5-4-8-15(16)20-23-25/h1-9H,10-13H2,(H,26,27)