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

Systemtic Name: methyl 4-[[2-[(4-azanyl-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]methyl]benzoate Openeye Name: methyl 4-[[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate CAS Name: 4-[[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]amino]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]methyl]benzoate Traditional Name: 4-[[[2-[(4-amino-5-cyclohexyl-1,2,4-triazol-3-yl)thio]acetyl]amino]methyl]benzoic acid methyl ester Formula: C19H25N5O3S MolecularWeight: 403.4985

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NN=C(N2N)C3CCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)CNC(=O)CSC2=NN=C(N2N)C3CCCCC3

InChI

InChI=1S/C19H25N5O3S/c1-27-18(26)15-9-7-13(8-10-15)11-21-16(25)12-28-19-23-22-17(24(19)20)14-5-3-2-4-6-14/h7-10,14H,2-6,11-12,20H2,1H3,(H,21,25)