MolDB5R demo: compound details

MolDB5R demo: details for selected entry

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide (1042942)

CID 1199915

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 603

pubchem_cactvs_hbond_acceptor 4

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 8

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQYAAAADCjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

pubchem_nist_inchi InChI=1S/C24H25N5OS2/c1-16(2)25-23(30)19-14-31-22(26-19)15-32-24-28-27-21(13-18-10-5-4-6-11-18)29(24)20-12-8-7-9-17(20)3/h4-12,14,16H,13,15H2,1-3H3,(H,25,30)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 463.150052

pubchem_molecular_formula C₂₄H₂₅N₅OS₂

pubchem_molecular_weight 463.6182

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

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

pubchem_cactvs_tpsa 72.7

pubchem_monoisotopic_weight 463.150052

pubchem_total_charge 0

pubchem_heavy_atom_count 32

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
10 12 8 10 15 8 12 17 8 14 21 8 14 22 8 15 19 8 17 23 8 19 23 8 2 24 8 2 32 8 21 28 8 22 29 8 27 32 8 28 31 8 29 31 8 4 13 8 4 9 8 5 6 8 5 9 8 6 13 8 8 24 8 8 27 8

CID	1199915
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	603
pubchem_cactvs_hbond_acceptor	4
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	8
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQYAAAADCjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-isopropyl-thiazole-4-carboxamide
pubchem_iupac_cas_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-isopropyl-4-thiazolecarboxamide
pubchem_iupac_systematic_name	2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
pubchem_iupac_traditional_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-isopropyl-thiazole-4-carboxamide
pubchem_nist_inchi	InChI=1S/C24H25N5OS2/c1-16(2)25-23(30)19-14-31-22(26-19)15-32-24-28-27-21(13-18-10-5-4-6-11-18)29(24)20-12-8-7-9-17(20)3/h4-12,14,16H,13,15H2,1-3H3,(H,25,30)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	463.150052
pubchem_molecular_formula	C₂₄H₂₅N₅OS₂
pubchem_molecular_weight	463.6182
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NC(C)C)CC4=CC=CC=C4
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NC(C)C)CC4=CC=CC=C4
pubchem_cactvs_tpsa	72.7
pubchem_monoisotopic_weight	463.150052
pubchem_total_charge	0
pubchem_heavy_atom_count	32
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	10 12 8 10 15 8 12 17 8 14 21 8 14 22 8 15 19 8 17 23 8 19 23 8 2 24 8 2 32 8 21 28 8 22 29 8 27 32 8 28 31 8 29 31 8 4 13 8 4 9 8 5 6 8 5 9 8 6 13 8 8 24 8 8 27 8