| CID | 1199907 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 842 |
| pubchem_cactvs_hbond_acceptor | 7 |
| pubchem_cactvs_hbond_donor | 0 |
| pubchem_cactvs_rotatable_bond | 8 |
| pubchem_cactvs_subskeys | AAADceB7sABkAAAAAAAAAAAAAAAAAWLEgAA8YIAAAAAAAAAB/AAAHgYIAAAACA7l1yaz15cMFEiuAa9y9ASS+KtnL7gdiDW/btiObrLlv7vXOSjkzhP46aeYUQIAAAAAAAAAEBAAAAAAAAAgIAAAAAAAAA== |
| pubchem_iupac_openeye_name | [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]methanone |
| pubchem_iupac_cas_name | [4-(2-chlorophenyl)-1-piperazinyl]-[2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]methanone |
| pubchem_iupac_systematic_name | [4-(2-chlorophenyl)piperazin-1-yl]-[2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]methanone |
| pubchem_iupac_traditional_name | [4-(2-chlorophenyl)piperazino]-[2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]methanone |
| pubchem_nist_inchi | InChI=1S/C28H25ClN6O3S2/c1-37-23-10-5-4-9-22(23)35-26(24-11-6-16-38-24)31-32-28(35)40-18-25-30-20(17-39-25)27(36)34-14-12-33(13-15-34)21-8-3-2-7-19(21)29/h2-11,16-17H,12-15,18H2,1H3 |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 592.111808 |
| pubchem_molecular_formula | C28H25ClN6O3S2 |
| pubchem_molecular_weight | 593.1195 |
| pubchem_openeye_can_smiles | COC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCN(CC4)C5=CC=CC=C5Cl)C6=CC=CO6 |
| pubchem_openeye_iso_smiles | COC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCN(CC4)C5=CC=CC=C5Cl)C6=CC=CO6 |
| pubchem_cactvs_tpsa | 89.5 |
| pubchem_monoisotopic_weight | 592.111808 |
| 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 | 10 28 8
10 30 8
11 12 8
11 28 8
12 30 8
17 19 8
17 20 8
19 22 8
2 25 8
2 26 8
20 23 8
21 25 8
22 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
5 32 8
5 39 8
9 21 8
|
