| CID | 1199913 |
| pubchem_compound_canonicalized | 1 |
| pubchem_cactvs_complexity | 719 |
| pubchem_cactvs_hbond_acceptor | 7 |
| pubchem_cactvs_hbond_donor | 1 |
| pubchem_cactvs_rotatable_bond | 9 |
| pubchem_cactvs_subskeys | AAADceB7sQBgAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAAAB/AAAHwQYAAAADAzl3w6z15fMFEiuA69y9ASS+KtnKrgdiLW/bNiObrLkvbuXOSjkzhP46aeY0QIOAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA== |
| pubchem_iupac_openeye_name | N-[(4-fluorophenyl)methyl]-2-[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazole-4-carboxamide |
| pubchem_iupac_cas_name | N-[(4-fluorophenyl)methyl]-2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolecarboxamide |
| pubchem_iupac_systematic_name | N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide |
| pubchem_iupac_traditional_name | N-(4-fluorobenzyl)-2-[[[5-(2-furyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]methyl]thiazole-4-carboxamide |
| pubchem_nist_inchi | InChI=1S/C25H20FN5O3S2/c1-33-20-6-3-2-5-19(20)31-23(21-7-4-12-34-21)29-30-25(31)36-15-22-28-18(14-35-22)24(32)27-13-16-8-10-17(26)11-9-16/h2-12,14H,13,15H2,1H3,(H,27,32) |
| pubchem_cactvs_xlogp | 0 |
| pubchem_exact_mass | 521.099159 |
| pubchem_molecular_formula | C25H20FN5O3S2 |
| pubchem_molecular_weight | 521.586403 |
| pubchem_openeye_can_smiles | COC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=C(C=C4)F)C5=CC=CO5 |
| pubchem_openeye_iso_smiles | COC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC4=CC=C(C=C4)F)C5=CC=CO5 |
| pubchem_cactvs_tpsa | 95.1 |
| pubchem_monoisotopic_weight | 521.099159 |
| 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 22 8
11 26 8
12 15 8
12 17 8
15 19 8
16 24 8
17 20 8
19 23 8
2 22 8
2 32 8
20 23 8
24 28 8
25 30 8
25 31 8
26 32 8
28 29 8
30 33 8
31 34 8
33 36 8
34 36 8
4 16 8
4 29 8
7 13 8
7 14 8
8 13 8
8 9 8
9 1 |
