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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)C2=NN(C(=S)N2N3C=CC=C3)CC(=O)NC4=CC=CC=C4C(=O)O

Isomeric SMILES

C1CCC(CC1)C2=NN(C(=S)N2N3C=CC=C3)CC(=O)NC4=CC=CC=C4C(=O)O

InChI

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