4-[[4-azaniumyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate

Systemtic Name: 4-[[4-azaniumyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Openeye Name: 4-[[4-azaniumyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-ammonio-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[[4-azaniumyl-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate Traditional Name: 4-[[[4-ammonio-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C16H12Cl2N4O2S MolecularWeight: 395.26308

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CSC2=NN=C(N2[NH3+])C3=C(C=C(C=C3)Cl)Cl)C(=O)[O-]

Isomeric SMILES

C1=CC(=CC=C1CSC2=NN=C(N2[NH3+])C3=C(C=C(C=C3)Cl)Cl)C(=O)[O-]

InChI

InChI=1S/C16H12Cl2N4O2S/c17-11-5-6-12(13(18)7-11)14-20-21-16(22(14)19)25-8-9-1-3-10(4-2-9)15(23)24/h1-7H,8,19H2,(H,23,24)