| CID | 1199908 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 836 |
| pubchem_cactvs_hbond_acceptor | 7 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 8 |
| pubchem_cactvs_subskeys | AAADceB7sABgAAAAAAAAAAAAAAAAAWLEgAA8YIAAAAAAAAAB/AAAHgQIAAAADAzl3waz15cMFEiuA69y9ASS+KtnKrgdiDW/bNiObrLkvbuXOSjkzhP46aeY0QIOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA== |
| pubchem_iupac_openeye_name | [2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-[4-(o-tolyl)piperazin-1-yl]methanone |
| pubchem_iupac_cas_name | [2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-[4-(o-tolyl)-1-piperazinyl]methanone |
| pubchem_iupac_systematic_name | [2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone |
| pubchem_iupac_traditional_name | [2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-[4-(o-tolyl)piperazino]methanone |
| pubchem_nist_inchi | InChI=1S/C29H28N6O3S2/c1-20-8-3-4-9-22(20)33-13-15-34(16-14-33)28(36)21-18-39-26(30-21)19-40-29-32-31-27(25-12-7-17-38-25)35(29)23-10-5-6-11-24(23)37-2/h3-12,17-18H,13-16,19H2,1-2H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 572.16643 |
| pubchem_molecular_formula | C29H28N6O3S2 |
| pubchem_molecular_weight | 572.70102 |
| pubchem_openeye_can_smiles | CC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CSC(=N3)CSC4=NN=C(N4C5=CC=CC=C5OC)C6=CC=CO6 |
| pubchem_openeye_iso_smiles | CC1=CC=CC=C1N2CCN(CC2)C(=O)C3=CSC(=N3)CSC4=NN=C(N4C5=CC=CC=C5OC)C6=CC=CO6 |
| pubchem_cactvs_tpsa | 89.5 |
| pubchem_monoisotopic_weight | 572.16643 |
| pubchem_total_charge | 0 |
| pubchem_heavy_atom_count | 40 |
| 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 25 8
1 26 8
10 11 8
10 28 8
11 30 8
16 18 8
16 19 8
18 21 8
19 23 8
20 25 8
21 24 8
23 24 8
29 31 8
29 33 8
31 34 8
32 37 8
33 35 8
34 36 8
35 36 8
37 38 8
38 39 8
4 32 8
4 39 8
8 20 8
8 26 8
9 28 8
9 |
