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

Systemtic Name: methyl 4-[2-[(5-azanyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: methyl 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[(5-amino-1H-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid methyl ester Formula: C12H13N5O3S MolecularWeight: 307.32832

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NNC(=N2)N

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NNC(=N2)N

InChI

InChI=1S/C12H13N5O3S/c1-20-10(19)7-2-4-8(5-3-7)14-9(18)6-21-12-15-11(13)16-17-12/h2-5H,6H2,1H3,(H,14,18)(H3,13,15,16,17)