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

Systemtic Name: methyl 4-[[3-azanyl-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]methyl]benzoate Openeye Name: methyl 4-[[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]methyl]benzoate CAS Name: 4-[[3-amino-5-(cyanomethylthio)-1,2,4-triazol-4-yl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[3-amino-5-(cyanomethylsulfanyl)-1,2,4-triazol-4-yl]methyl]benzoate Traditional Name: 4-[[3-amino-5-(cyanomethylthio)-1,2,4-triazol-4-yl]methyl]benzoic acid methyl ester Formula: C13H13N5O2S MolecularWeight: 303.33962

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CN2C(=NN=C2SCC#N)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CN2C(=NN=C2SCC#N)N

InChI

InChI=1S/C13H13N5O2S/c1-20-11(19)10-4-2-9(3-5-10)8-18-12(15)16-17-13(18)21-7-6-14/h2-5H,7-8H2,1H3,(H2,15,16)