5-azanyl-3-methyl-1-(phenylmethyl)-1,2,3-triazol-1-ium-4-carboxylate; 2-ethyl-4-methyl-benzenesulfonate

Systemtic Name: 5-azanyl-3-methyl-1-(phenylmethyl)-1,2,3-triazol-1-ium-4-carboxylate; 2-ethyl-4-methyl-benzenesulfonate Openeye Name: 5-amino-1-benzyl-3-methyl-triazol-1-ium-4-carboxylate; 2-ethyl-4-methyl-benzenesulfonate CAS Name: 5-amino-3-methyl-1-(phenylmethyl)-4-triazol-1-iumcarboxylate; 2-ethyl-4-methylbenzenesulfonate IUPAC Name: 5-amino-1-benzyl-3-methyltriazol-1-ium-4-carboxylate; 2-ethyl-4-methylbenzenesulfonate Traditional Name: 5-amino-1-benzyl-3-methyl-triazol-1-ium-4-carboxylate; 2-ethyl-4-methyl-besylate Formula: C20H23N4O5S- MolecularWeight: 431.48542

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C=CC(=C1)C)S(=O)(=O)[O-].CN1C(=C([N+](=N1)CC2=CC=CC=C2)N)C(=O)[O-]

Isomeric SMILES

CCC1=C(C=CC(=C1)C)S(=O)(=O)[O-].CN1C(=C([N+](=N1)CC2=CC=CC=C2)N)C(=O)[O-]

InChI

InChI=1S/C11H12N4O2.C9H12O3S/c1-14-9(11(16)17)10(12)15(13-14)7-8-5-3-2-4-6-8;1-3-8-6-7(2)4-5-9(8)13(10,11)12/h2-6H,7H2,1H3,(H2-,12,13,16,17);4-6H,3H2,1-2H3,(H,10,11,12)/p-1