| CID | 1199940 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 776 |
| pubchem_cactvs_hbond_acceptor | 5 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 7 |
| pubchem_cactvs_subskeys | AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 1-[4-[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazole-4-carbonyl]piperazin-1-yl]ethanone |
| pubchem_iupac_cas_name | 1-[4-[[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-oxomethyl]-1-piperazinyl]ethanone |
| pubchem_iupac_systematic_name | 1-[4-[[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]carbonyl]piperazin-1-yl]ethanone |
| pubchem_iupac_traditional_name | 1-[4-[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazole-4-carbonyl]piperazino]ethanone |
| pubchem_nist_inchi | InChI=1S/C27H28N6O2S2/c1-19-8-6-7-11-23(19)33-24(16-21-9-4-3-5-10-21)29-30-27(33)37-18-25-28-22(17-36-25)26(35)32-14-12-31(13-15-32)20(2)34/h3-11,17H,12-16,18H2,1-2H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 532.171516 |
| pubchem_molecular_formula | C27H28N6O2S2 |
| pubchem_molecular_weight | 532.68022 |
| pubchem_openeye_can_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCN(CC4)C(=O)C)CC5=CC=CC=C5 |
| pubchem_openeye_iso_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCN(CC4)C(=O)C)CC5=CC=CC=C5 |
| pubchem_cactvs_tpsa | 84.2 |
| pubchem_monoisotopic_weight | 532.171516 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 37 |
| pubchem_atom_def_stereo_count | 0 |
| pubchem_atom_udef_stereo_count | 0 |
| pubchem_bond_def_stereo_count | 0 |
| pubchem_bond_udef_stereo_count | 0 |
| pubchem_isotopic_atom_count | 0 |
| pubchem_component_count | 1 |
| pubchem_cactvs_tauto_count | 1 |
| pubchem_bondannotations | 1 19 8
1 20 8
10 25 8
17 19 8
22 26 8
22 28 8
26 29 8
27 32 8
27 33 8
28 31 8
29 34 8
31 34 8
32 35 8
33 36 8
35 37 8
36 37 8
7 21 8
7 25 8
8 17 8
8 20 8
9 10 8
9 21 8 |
