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

Systemtic Name: 4-[2-[[4-ethyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanoylamino]-3-methyl-benzoate Openeye Name: 4-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methyl-benzoate CAS Name: 4-[[2-[[4-ethyl-5-(phenylmethyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]-3-methylbenzoate IUPAC Name: 4-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylbenzoate Traditional Name: 4-[[2-[(5-benzyl-4-ethyl-1,2,4-triazol-3-yl)thio]acetyl]amino]-3-methyl-benzoate Formula: C21H21N4O3S- MolecularWeight: 409.48144

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)C(=O)[O-])C)CC3=CC=CC=C3

Isomeric SMILES

CCN1C(=NN=C1SCC(=O)NC2=C(C=C(C=C2)C(=O)[O-])C)CC3=CC=CC=C3

InChI

InChI=1S/C21H22N4O3S/c1-3-25-18(12-15-7-5-4-6-8-15)23-24-21(25)29-13-19(26)22-17-10-9-16(20(27)28)11-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,26)(H,27,28)/p-1