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

Systemtic Name: butyl 3-[2-[(4-azanyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoate Openeye Name: butyl 3-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate CAS Name: 3-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]benzoic acid butyl ester IUPAC Name: butyl 3-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoate Traditional Name: 3-[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid butyl ester Formula: C21H29N5O3S MolecularWeight: 431.55166

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2N)C3CCCCC3

Isomeric SMILES

CCCCOC(=O)C1=CC(=CC=C1)NC(=O)CSC2=NN=C(N2N)C3CCCCC3

InChI

InChI=1S/C21H29N5O3S/c1-2-3-12-29-20(28)16-10-7-11-17(13-16)23-18(27)14-30-21-25-24-19(26(21)22)15-8-5-4-6-9-15/h7,10-11,13,15H,2-6,8-9,12,14,22H2,1H3,(H,23,27)