MolDB5R demo: compound details

MolDB5R demo: details for selected entry

[2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-pyrrolidin-1-ylmethanone (1042944)

CID 1199919

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 642

pubchem_cactvs_hbond_acceptor 4

pubchem_cactvs_hbond_donor 0

pubchem_cactvs_rotatable_bond 7

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

pubchem_iupac_openeye_name [2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-pyrrolidin-1-yl-methanone

pubchem_iupac_cas_name [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(1-pyrrolidinyl)methanone

pubchem_iupac_systematic_name [2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-pyrrolidin-1-yl-methanone

pubchem_iupac_traditional_name [2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-pyrrolidino-methanone

pubchem_nist_inchi InChI=1S/C25H25N5OS2/c1-18-9-5-6-12-21(18)30-22(15-19-10-3-2-4-11-19)27-28-25(30)33-17-23-26-20(16-32-23)24(31)29-13-7-8-14-29/h2-6,9-12,16H,7-8,13-15,17H2,1H3

pubchem_cactvs_xlogp 0

pubchem_exact_mass 475.150052

pubchem_molecular_formula C₂₅H₂₅N₅OS₂

pubchem_molecular_weight 475.6289

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCC4)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCC4)CC5=CC=CC=C5

pubchem_cactvs_tpsa 63.9

pubchem_monoisotopic_weight 475.150052

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
1 15 8 1 18 8 14 15 8 17 22 8 17 24 8 22 25 8 23 28 8 23 29 8 24 27 8 25 30 8 27 30 8 28 31 8 29 32 8 31 33 8 32 33 8 5 16 8 5 20 8 6 14 8 6 18 8 7 16 8 7 8 8 8 20 8

CID	1199919
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	642
pubchem_cactvs_hbond_acceptor	4
pubchem_cactvs_hbond_donor	0
pubchem_cactvs_rotatable_bond	7
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLFgAAwYAAAAAAAAAAB9AAAHgQIAAAADAjF3wSz0ZcMEAiuAydydACS8KtnCrgdiBW4ZMiIaCLgmbGUIAhgjgLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	[2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]thiazol-4-yl]-pyrrolidin-1-yl-methanone
pubchem_iupac_cas_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-4-thiazolyl]-(1-pyrrolidinyl)methanone
pubchem_iupac_systematic_name	[2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-4-yl]-pyrrolidin-1-yl-methanone
pubchem_iupac_traditional_name	[2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]thiazol-4-yl]-pyrrolidino-methanone
pubchem_nist_inchi	InChI=1S/C25H25N5OS2/c1-18-9-5-6-12-21(18)30-22(15-19-10-3-2-4-11-19)27-28-25(30)33-17-23-26-20(16-32-23)24(31)29-13-7-8-14-29/h2-6,9-12,16H,7-8,13-15,17H2,1H3
pubchem_cactvs_xlogp	0
pubchem_exact_mass	475.150052
pubchem_molecular_formula	C₂₅H₂₅N₅OS₂
pubchem_molecular_weight	475.6289
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCC4)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)N4CCCC4)CC5=CC=CC=C5
pubchem_cactvs_tpsa	63.9
pubchem_monoisotopic_weight	475.150052
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	1 15 8 1 18 8 14 15 8 17 22 8 17 24 8 22 25 8 23 28 8 23 29 8 24 27 8 25 30 8 27 30 8 28 31 8 29 32 8 31 33 8 32 33 8 5 16 8 5 20 8 6 14 8 6 18 8 7 16 8 7 8 8 8 20 8