MolDB5R demo: compound details

MolDB5R demo: details for selected entry

2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide (1042957)

CID 1199934

pubchem_compound_canonicalized 1

pubchem_cactvs_complexity 630

pubchem_cactvs_hbond_acceptor 4

pubchem_cactvs_hbond_donor 1

pubchem_cactvs_rotatable_bond 8

pubchem_cactvs_subskeys AAADceB7oABgAAAAAAAAAAAAGAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQYAAAADCjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

pubchem_nist_inchi InChI=1S/C24H23N5OS2/c1-16-7-5-6-10-20(16)29-21(13-17-8-3-2-4-9-17)27-28-24(29)32-15-22-26-19(14-31-22)23(30)25-18-11-12-18/h2-10,14,18H,11-13,15H2,1H3,(H,25,30)

pubchem_cactvs_xlogp 0

pubchem_exact_mass 461.134402

pubchem_molecular_formula C₂₄H₂₃N₅OS₂

pubchem_molecular_weight 461.60232

pubchem_openeye_can_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NC4CC4)CC5=CC=CC=C5

pubchem_openeye_iso_smiles CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NC4CC4)CC5=CC=CC=C5

pubchem_cactvs_tpsa 72.7

pubchem_monoisotopic_weight 461.134402

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
1 14 8 1 15 8 13 14 8 17 21 8 17 23 8 21 24 8 22 27 8 22 28 8 23 26 8 24 29 8 26 29 8 27 30 8 28 31 8 30 32 8 31 32 8 5 13 8 5 15 8 6 16 8 6 20 8 7 16 8 7 8 8 8 20 8

CID	1199934
pubchem_compound_canonicalized	1
pubchem_cactvs_complexity	630
pubchem_cactvs_hbond_acceptor	4
pubchem_cactvs_hbond_donor	1
pubchem_cactvs_rotatable_bond	8
pubchem_cactvs_subskeys	AAADceB7oABgAAAAAAAAAAAAGAAAAWLAAAAwYAAAAAAAAAAB9AAAHgQYAAAADCjF3wSz0ZfMEAiuAydydACS8KtnCrgdiJW4ZMiIaCLgmbGUIAhgngLoyKcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==
pubchem_iupac_openeye_name	2-[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-cyclopropyl-thiazole-4-carboxamide
pubchem_iupac_cas_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-cyclopropyl-4-thiazolecarboxamide
pubchem_iupac_systematic_name	N-cyclopropyl-2-[[4-(2-methylphenyl)-5-(phenylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazole-4-carboxamide
pubchem_iupac_traditional_name	2-[[[5-benzyl-4-(o-tolyl)-1,2,4-triazol-3-yl]thio]methyl]-N-cyclopropyl-thiazole-4-carboxamide
pubchem_nist_inchi	InChI=1S/C24H23N5OS2/c1-16-7-5-6-10-20(16)29-21(13-17-8-3-2-4-9-17)27-28-24(29)32-15-22-26-19(14-31-22)23(30)25-18-11-12-18/h2-10,14,18H,11-13,15H2,1H3,(H,25,30)
pubchem_cactvs_xlogp	0
pubchem_exact_mass	461.134402
pubchem_molecular_formula	C₂₄H₂₃N₅OS₂
pubchem_molecular_weight	461.60232
pubchem_openeye_can_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NC4CC4)CC5=CC=CC=C5
pubchem_openeye_iso_smiles	CC1=CC=CC=C1N2C(=NN=C2SCC3=NC(=CS3)C(=O)NC4CC4)CC5=CC=CC=C5
pubchem_cactvs_tpsa	72.7
pubchem_monoisotopic_weight	461.134402
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	1 14 8 1 15 8 13 14 8 17 21 8 17 23 8 21 24 8 22 27 8 22 28 8 23 26 8 24 29 8 26 29 8 27 30 8 28 31 8 30 32 8 31 32 8 5 13 8 5 15 8 6 16 8 6 20 8 7 16 8 7 8 8 8 20 8