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

Systemtic Name: ethyl 4-[2-[(4-azanyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: ethyl 4-[[2-[[4-amino-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate CAS Name: 4-[[2-[[4-amino-5-(3-pyridinyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid ethyl ester IUPAC Name: ethyl 4-[[2-[(4-amino-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 4-[[2-[[4-amino-5-(3-pyridyl)-1,2,4-triazol-3-yl]thio]acetyl]amino]benzoic acid ethyl ester Formula: C18H18N6O3S MolecularWeight: 398.43892

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CN=CC=C3

Isomeric SMILES

CCOC(=O)C1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=CN=CC=C3

InChI

InChI=1S/C18H18N6O3S/c1-2-27-17(26)12-5-7-14(8-6-12)21-15(25)11-28-18-23-22-16(24(18)19)13-4-3-9-20-10-13/h3-10H,2,11,19H2,1H3,(H,21,25)