| CID | 1199932 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 810 |
| pubchem_cactvs_hbond_acceptor | 6 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADAjl3waz2ZcMFAiuAydyfACS8KtnCrgdiBW4ZMiIaCLgmbGcIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | ethyl 4-[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazole-4-carbonyl]piperazine-1-carboxylate |
| pubchem_iupac_cas_name | 4-[[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-oxomethyl]-1-piperazinecarboxylic acid ethyl ester |
| pubchem_iupac_systematic_name | ethyl 4-[[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]carbonyl]piperazine-1-carboxylate |
| pubchem_iupac_traditional_name | 4-[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazole-4-carbonyl]piperazine-1-carboxylic acid ethyl ester |
| pubchem_nist_inchi | InChI=1S/C28H30N6O3S2/c1-3-37-28(36)33-15-13-32(14-16-33)26(35)22-18-38-25(29-22)19-39-27-31-30-24(17-21-10-5-4-6-11-21)34(27)23-12-8-7-9-20(23)2/h4-12,18H,3,13-17,19H2,1-2H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 562.18208 |
| pubchem_molecular_formula | C28H30N6O3S2 |
| pubchem_molecular_weight | 562.7062 |
| pubchem_openeye_can_smiles | CCOC(=O)N1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5 |
| pubchem_openeye_iso_smiles | CCOC(=O)N1CCN(CC1)C(=O)C2=CSC(=N2)CSC3=NN=C(N3C4=CC=CC=C4C)CC5=CC=CC=C5 |
| pubchem_cactvs_tpsa | 93.4 |
| pubchem_monoisotopic_weight | 562.18208 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 39 |
| 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 11 8
10 21 8
11 26 8
18 19 8
22 27 8
22 29 8
27 31 8
28 34 8
28 35 8
29 33 8
31 36 8
33 36 8
34 37 8
35 38 8
37 39 8
38 39 8
8 18 8
8 20 8
9 21 8
9 26 8 |
