2-[3-(1-adamantyl)-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanoic acid

Systemtic Name: 2-[3-(1-adamantyl)-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]ethanoic acid Openeye Name: 2-[3-(1-adamantyl)-4-benzyl-5-thioxo-1,2,4-triazol-1-yl]acetic acid CAS Name: 2-[3-(1-adamantyl)-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]acetic acid IUPAC Name: 2-[3-(1-adamantyl)-4-benzyl-5-sulfanylidene-1,2,4-triazol-1-yl]acetic acid Traditional Name: 2-[3-(1-adamantyl)-4-benzyl-5-thioxo-1,2,4-triazol-1-yl]acetic acid Formula: C21H25N3O2S MolecularWeight: 383.5071

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=NN(C(=S)N4CC5=CC=CC=C5)CC(=O)O

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=NN(C(=S)N4CC5=CC=CC=C5)CC(=O)O

InChI

InChI=1S/C21H25N3O2S/c25-18(26)13-24-20(27)23(12-14-4-2-1-3-5-14)19(22-24)21-9-15-6-16(10-21)8-17(7-15)11-21/h1-5,15-17H,6-13H2,(H,25,26)