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

Systemtic Name: butyl 4-[2-[(4-azanyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: butyl 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 butyl ester IUPAC Name: butyl 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 butyl ester Formula: C20H22N6O3S MolecularWeight: 426.49208

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22N6O3S/c1-2-3-11-29-19(28)14-6-8-16(9-7-14)23-17(27)13-30-20-25-24-18(26(20)21)15-5-4-10-22-12-15/h4-10,12H,2-3,11,13,21H2,1H3,(H,23,27)