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

Systemtic Name: ethyl 2-[3-(1-adamantyl)-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoate Openeye Name: ethyl 2-[3-(1-adamantyl)-4-benzyl-5-thioxo-1,2,4-triazol-1-yl]propanoate CAS Name: 2-[3-(1-adamantyl)-4-(phenylmethyl)-5-sulfanylidene-1,2,4-triazol-1-yl]propanoic acid ethyl ester IUPAC Name: ethyl 2-[3-(1-adamantyl)-4-benzyl-5-sulfanylidene-1,2,4-triazol-1-yl]propanoate Traditional Name: 2-[3-(1-adamantyl)-4-benzyl-5-thioxo-1,2,4-triazol-1-yl]propionic acid ethyl ester Formula: C24H31N3O2S MolecularWeight: 425.58684

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)N1C(=S)N(C(=N1)C23CC4CC(C2)CC(C4)C3)CC5=CC=CC=C5

Isomeric SMILES

CCOC(=O)C(C)N1C(=S)N(C(=N1)C23CC4CC(C2)CC(C4)C3)CC5=CC=CC=C5

InChI

InChI=1S/C24H31N3O2S/c1-3-29-21(28)16(2)27-23(30)26(15-17-7-5-4-6-8-17)22(25-27)24-12-18-9-19(13-24)11-20(10-18)14-24/h4-8,16,18-20H,3,9-15H2,1-2H3