| CID | 1199920 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 661 |
| pubchem_cactvs_hbond_acceptor | 5 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 7 |
| pubchem_cactvs_subskeys | AAADceB7sABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB9AAAHgQIAAAADAjl3waz0ZcMFAiuAydydACS8KtnCrgdiBW4ZMiKaCLgmbGXIAhgjgL4yKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | [2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-morpholino-methanone |
| pubchem_iupac_cas_name | [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-morpholinomethanone |
| pubchem_iupac_systematic_name | [2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-morpholin-4-yl-methanone |
| pubchem_iupac_traditional_name | [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-morpholino-methanone |
| pubchem_nist_inchi | InChI=1S/C25H25N5O2S2/c1-18-7-5-6-10-21(18)30-22(15-19-8-3-2-4-9-19)27-28-25(30)34-17-23-26-20(16-33-23)24(31)29-11-13-32-14-12-29/h2-10,16H,11-15,17H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 491.144966 |
| pubchem_molecular_formula | C25H25N5O2S2 |
| pubchem_molecular_weight | 491.6283 |
| pubchem_openeye_can_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCOCC4)CC5=CC=CC=C5 |
| pubchem_openeye_iso_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCOCC4)CC5=CC=CC=C5 |
| pubchem_cactvs_tpsa | 73.1 |
| pubchem_monoisotopic_weight | 491.144966 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 34 |
| 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 | 16 20 8
16 24 8
18 25 8
2 22 8
2 25 8
20 26 8
21 29 8
21 30 8
24 28 8
26 31 8
28 31 8
29 32 8
30 33 8
32 34 8
33 34 8
6 15 8
6 19 8
7 18 8
7 22 8
8 15 8
8 9 8
9 19 8 |
