4-[[4-azanyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[4-azanyl-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-amino-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-amino-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[4-amino-5-[(2,5-dimethylphenyl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-amino-5-(2,5-dimethylbenzyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C19H19N4O2S- MolecularWeight: 367.44476

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)CC2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

CC1=CC(=C(C=C1)C)CC2=NN=C(N2N)SCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C19H20N4O2S/c1-12-3-4-13(2)16(9-12)10-17-21-22-19(23(17)20)26-11-14-5-7-15(8-6-14)18(24)25/h3-9H,10-11,20H2,1-2H3,(H,24,25)/p-1