| CID | 1199921 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 616 |
| pubchem_cactvs_hbond_acceptor | 4 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== |
| pubchem_iupac_openeye_name | 2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N,N-diethyl-thiazole-4-carboxamide |
| pubchem_iupac_cas_name | 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N,N-diethyl-4-thiazolecarboxamide |
| pubchem_iupac_systematic_name | N,N-diethyl-2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide |
| pubchem_iupac_traditional_name | 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N,N-diethyl-thiazole-4-carboxamide |
| pubchem_nist_inchi | InChI=1S/C25H27N5OS2/c1-4-29(5-2)24(31)20-16-32-23(26-20)17-33-25-28-27-22(15-19-12-7-6-8-13-19)30(25)21-14-10-9-11-18(21)3/h6-14,16H,4-5,15,17H2,1-3H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 477.165702 |
| pubchem_molecular_formula | C25H27N5OS2 |
| pubchem_molecular_weight | 477.64478 |
| pubchem_openeye_can_smiles | CCN(CC)C(=O)C1=CSC(=N1)CSC2=NN=C(N2C3=CC=CC=C3C)CC4=CC=CC=C4 |
| pubchem_openeye_iso_smiles | CCN(CC)C(=O)C1=CSC(=N1)CSC2=NN=C(N2C3=CC=CC=C3C)CC4=CC=CC=C4 |
| pubchem_cactvs_tpsa | 63.9 |
| pubchem_monoisotopic_weight | 477.165702 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 33 |
| 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 | 10 13 8
10 15 8
13 18 8
14 24 8
14 25 8
15 22 8
18 27 8
2 26 8
2 30 8
22 27 8
23 30 8
24 31 8
25 32 8
31 33 8
32 33 8
4 12 8
4 9 8
6 7 8
6 9 8
7 12 8
8 23 8
8 26 8 |
