3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one

Systemtic Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one Openeye Name: 3-[3-(4-ethoxyphenyl)-5-thioxo-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one CAS Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(2-pyrimidinyl)-1-piperazinyl]-1-propanone IUPAC Name: 3-[3-(4-ethoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one Traditional Name: 3-(3-p-phenetyl-5-thioxo-1H-1,2,4-triazol-4-yl)-1-[4-(2-pyrimidyl)piperazino]propan-1-one Formula: C21H25N7O2S MolecularWeight: 439.5339

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)C2=NNC(=S)N2CCC(=O)N3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CCOC1=CC=C(C=C1)C2=NNC(=S)N2CCC(=O)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C21H25N7O2S/c1-2-30-17-6-4-16(5-7-17)19-24-25-21(31)28(19)11-8-18(29)26-12-14-27(15-13-26)20-22-9-3-10-23-20/h3-7,9-10H,2,8,11-15H2,1H3,(H,25,31)