3-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate

Systemtic Name: 3-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate Openeye Name: 3-[[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]propanoate CAS Name: 3-[[4-(4-bromophenyl)-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]propanoate IUPAC Name: 3-[[4-(4-bromophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanoate Traditional Name: 3-[[4-(4-bromophenyl)-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]propionate Formula: C16H12BrN4O2S- MolecularWeight: 404.26108

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCCC(=O)[O-]

Isomeric SMILES

C1=CC(=CN=C1)C2=NN=C(N2C3=CC=C(C=C3)Br)SCCC(=O)[O-]

InChI

InChI=1S/C16H13BrN4O2S/c17-12-3-5-13(6-4-12)21-15(11-2-1-8-18-10-11)19-20-16(21)24-9-7-14(22)23/h1-6,8,10H,7,9H2,(H,22,23)/p-1