MolDB5R demo: compound details

MolDB5R demo: details for selected entry

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide (1042941)

CID 1199914

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 618

pubchem_cactvs_hbond_acceptor 4

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 9

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQYAAAADQjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

pubchem_iupac_openeye_name 2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-isobutyl-thiazole-4-carboxamide

pubchem_iupac_cas_name 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-isobutyl-4-thiazolecarboxamide

pubchem_iupac_systematic_name 2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide

pubchem_iupac_traditional_name 2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-isobutyl-thiazole-4-carboxamide

pubchem_nist_inchi InChI=1S/C25H27N5OS2/c1-17(2)14-26-24(31)20-15-32-23(27-20)16-33-25-29-28-22(13-19-10-5-4-6-11-19)30(25)21-12-8-7-9-18(21)3/h4-12,15,17H,13-14,16H2,1-3H3,(H,26,31)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 477.165702

pubchem_molecular_formula C₂₅H₂₇N₅OS₂

pubchem_molecular_weight 477.64478

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC(C)C)CC4=CC=CC=C4

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC(C)C)CC4=CC=CC=C4

pubchem_cactvs_tpsa 72.7

pubchem_monoisotopic_weight 477.165702

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 2

pubchem_bondannotations
12 17 8 12 19 8 17 20 8 18 25 8 18 26 8 19 24 8 2 29 8 2 32 8 20 27 8 24 27 8 25 30 8 26 31 8 28 32 8 30 33 8 31 33 8 4 11 8 4 16 8 6 11 8 6 7 8 7 16 8 8 28 8 8 29 8

CID	1199914
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	618
pubchem_cactvs_hbond_acceptor	4
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	9
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQYAAAADQjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-isobutyl-thiazole-4-carboxamide
pubchem_iupac_cas_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-isobutyl-4-thiazolecarboxamide
pubchem_iupac_systematic_name	2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-(2-methylpropyl)-1,3-thiazole-4-carboxamide
pubchem_iupac_traditional_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-isobutyl-thiazole-4-carboxamide
pubchem_nist_inchi	InChI=1S/C25H27N5OS2/c1-17(2)14-26-24(31)20-15-32-23(27-20)16-33-25-29-28-22(13-19-10-5-4-6-11-19)30(25)21-12-8-7-9-18(21)3/h4-12,15,17H,13-14,16H2,1-3H3,(H,26,31)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	477.165702
pubchem_molecular_formula	C₂₅H₂₇N₅OS₂
pubchem_molecular_weight	477.64478
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC(C)C)CC4=CC=CC=C4
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NCC(C)C)CC4=CC=CC=C4
pubchem_cactvs_tpsa	72.7
pubchem_monoisotopic_weight	477.165702
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	2
pubchem_bondannotations	12 17 8 12 19 8 17 20 8 18 25 8 18 26 8 19 24 8 2 29 8 2 32 8 20 27 8 24 27 8 25 30 8 26 31 8 28 32 8 30 33 8 31 33 8 4 11 8 4 16 8 6 11 8 6 7 8 7 16 8 8 28 8 8 29 8