CID | 1199942 |
pubchem_compound_canonicalized | 1 |
pubchem_cactvs_complexity | 695 |
pubchem_cactvs_hbond_acceptor | 5 |
pubchem_cactvs_hbond_donor | 1 |
pubchem_cactvs_rotatable_bond | 9 |
pubchem_cactvs_subskeys | AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAA8YIAAAAAAAAAB/AAAHgQYAAAADAjF3wS/0ZfMEAiuAzd3dACS8Kt3Crgd2LW4ZNiIaOLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA== |
pubchem_iupac_openeye_name | 2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-pyridylmethyl)thiazole-4-carboxamide |
pubchem_iupac_cas_name | 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-(2-pyridylmethyl)-4-thiazolecarboxamide |
pubchem_iupac_systematic_name | 2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide |
pubchem_iupac_traditional_name | 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-(2-pyridylmethyl)thiazole-4-carboxamide |
pubchem_nist_inchi | InChI=1S/C27H24N6OS2/c1-19-9-5-6-13-23(19)33-24(15-20-10-3-2-4-11-20)31-32-27(33)36-18-25-30-22(17-35-25)26(34)29-16-21-12-7-8-14-28-21/h2-14,17H,15-16,18H2,1H3,(H,29,34) |
pubchem_cactvs_xlogp | 0 |
pubchem_exact_mass | 512.145301 |
pubchem_molecular_formula | C27H24N6OS2 |
pubchem_molecular_weight | 512.64906 |
pubchem_openeye_can_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=CC=N4)CC5=CC=CC=C5 |
pubchem_openeye_iso_smiles | CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=CC=N4)CC5=CC=CC=C5 |
pubchem_cactvs_tpsa | 85.6 |
pubchem_monoisotopic_weight | 512.145301 |
pubchem_total_charge | 0 |
pubchem_heavy_atom_count | 36 |
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 | 2 |
pubchem_bondannotations | 11 13 8
11 16 8
13 17 8
15 20 8
15 21 8
16 19 8
17 22 8
19 22 8
2 26 8
2 30 8
20 24 8
21 25 8
24 27 8
25 27 8
28 30 8
32 33 8
33 34 8
34 36 8
35 36 8
4 10 8
4 14 8
5 10 8
5 6 8
6 14 8
7 26 8
7 28 8
9 32 |