| CID | 1199923 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 816 |
| pubchem_cactvs_hbond_acceptor | 5 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADcfB/oABgAAAAAAAAAAAAAAAAAWLAAAA8YMEAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | [2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-(4-benzylpiperazin-1-yl)methanone |
| pubchem_iupac_cas_name | [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(4-benzyl-1-piperazinyl)methanone |
| pubchem_iupac_systematic_name | [2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(phenylmethyl)piperazin-1-yl]methanone |
| pubchem_iupac_traditional_name | [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-(4-benzylpiperazino)methanone |
| pubchem_nist_inchi | InChI=1S/C32H32N6OS2/c1-24-10-8-9-15-28(24)38-29(20-25-11-4-2-5-12-25)34-35-32(38)41-23-30-33-27(22-40-30)31(39)37-18-16-36(17-19-37)21-26-13-6-3-7-14-26/h2-15,22H,16-21,23H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 580.207901 |
| pubchem_molecular_formula | C32H32N6OS2 |
| pubchem_molecular_weight | 580.76608 |
| pubchem_openeye_can_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCN(CC4)CC5=CC=CC=C5)CC6=CC=CC=C6 |
| pubchem_openeye_iso_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCN(CC4)CC5=CC=CC=C5)CC6=CC=CC=C6 |
| pubchem_cactvs_tpsa | 67.2 |
| pubchem_monoisotopic_weight | 580.207901 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 41 |
| 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 20 8
1 23 8
16 18 8
16 19 8
17 20 8
18 21 8
19 22 8
21 24 8
22 24 8
27 30 8
27 32 8
30 33 8
31 36 8
31 37 8
32 35 8
33 38 8
35 38 8
36 39 8
37 40 8
39 41 8
40 41 8
6 17 8
6 23 8
7 26 8
7 29 8
8 26 8
8 |
