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

Systemtic Name: 4-[(4-azaniumyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Openeye Name: 4-[[4-azaniumyl-5-(2-pyridyl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzoate CAS Name: 4-[[[4-ammonio-5-(2-pyridinyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate IUPAC Name: 4-[(4-azaniumyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate Traditional Name: 4-[[[4-ammonio-5-(2-pyridyl)-1,2,4-triazol-3-yl]thio]methyl]benzoate Formula: C15H13N5O2S MolecularWeight: 327.36102

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=NC(=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

C1=CC=NC(=C1)C2=NN=C(N2[NH3+])SCC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C15H13N5O2S/c16-20-13(12-3-1-2-8-17-12)18-19-15(20)23-9-10-4-6-11(7-5-10)14(21)22/h1-8H,9,16H2,(H,21,22)