3-[2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid

Systemtic Name: 3-[2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]ethanoylamino]benzoic acid Openeye Name: 3-[[2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid CAS Name: 3-[[2-[[5-cyclohexyl-4-(1-pyrrolyl)-1,2,4-triazol-3-yl]thio]-1-oxoethyl]amino]benzoic acid IUPAC Name: 3-[[2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid Traditional Name: 3-[[2-[(5-cyclohexyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)thio]acetyl]amino]benzoic acid Formula: C21H23N5O3S MolecularWeight: 425.50402

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=NN=C(N2N3C=CC=C3)SCC(=O)NC4=CC=CC(=C4)C(=O)O

Isomeric SMILES

C1CCC(CC1)C2=NN=C(N2N3C=CC=C3)SCC(=O)NC4=CC=CC(=C4)C(=O)O

InChI

InChI=1S/C21H23N5O3S/c27-18(22-17-10-6-9-16(13-17)20(28)29)14-30-21-24-23-19(15-7-2-1-3-8-15)26(21)25-11-4-5-12-25/h4-6,9-13,15H,1-3,7-8,14H2,(H,22,27)(H,28,29)