1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide

C125H108N26O7S2 — CID 160722369

About 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide

1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide (PubChem CID 160722369) has the molecular formula C125H108N26O7S2 and a molecular weight of 2150.55 g/mol. Its IUPAC name is 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide.

Molecular Properties

• Compound Name: 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
• PubChem CID: 160722369
• Molecular Formula: C125H108N26O7S2
• Molecular Weight: 2150.55 g/mol
• Exact Mass: 2148.83
• IUPAC Name: 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide
• SMILES: CC(=O)c1ccc(-c2nc(-c3cccc(C)n3)n(-c3ccc4c(c3)OCO4)n2)cc1.CCS(=O)(=O)c1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1.Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1.Cc1cccc(-c2[nH]ncc2-c2ccnc(OCc3cn(C)cn3)c2)n1.Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1nc(-c2ccccc2)c(-c2ccncc2)o1
• InChI: InChI=1S/C25H19N5S.C23H18N4O3.C22H20N4O2S.C21H21N5.C19H18N6O.C15H12N2O/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18;1-14-4-3-5-19(24-14)23-25-22(17-8-6-16(7-9-17)15(2)28)26-27(23)18-10-11-20-21(12-18)30-13-29-20;1-3-29(27,28)18-9-7-16(8-10-18)21-13-17(11-12-23-21)19-14-24-26-22(19)20-6-4-5-15(2)25-20;1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15;1-13-4-3-5-17(23-13)19-16(9-22-24-19)14-6-7-20-18(8-14)26-11-15-10-25(2)12-21-15;1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-16H,1H3,(H,28,31);3-12H,13H2,1-2H3;4-14H,3H2,1-2H3,(H,24,26);5-12H,1-4H3,(H,25,26);3-10,12H,11H2,1-2H3,(H,22,24);2-10H,1H3
• InChIKey: RTGNDPNCQIDOHK-UHFFFAOYSA-N
• XLogP: 25.81
• TPSA: 411.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2150.55
LogP ≤ 5	25.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?

The IUPAC name of 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide (CID 160722369) is 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide.

What is the SMILES notation for 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?

The canonical SMILES for 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide is CC(=O)c1ccc(-c2nc(-c3cccc(C)n3)n(-c3ccc4c(c3)OCO4)n2)cc1.CCS(=O)(=O)c1ccc(-c2cc(-c3cn[nH]c3-c3cccc(C)n3)ccn2)cc1.Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1.Cc1cccc(-c2[nH]ncc2-c2ccnc(OCc3cn(C)cn3)c2)n1.Cc1cccc(-c2nn(C(=S)Nc3ccccc3)cc2-c2ccnc3ccccc23)n1.Cc1nc(-c2ccccc2)c(-c2ccncc2)o1.

What is the InChIKey of 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?

The InChIKey is RTGNDPNCQIDOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5S.C23H18N4O3.C22H20N4O2S.C21H21N5.C19H18N6O.C15H12N2O/c1-17-8-7-13-23(27-17)24-21(19-14-15-26-22-12-6-5-11-20(19)22)16-30(29-24)25(31)28-18-9-3-2-4-10-18;1-14-4-3-5-19(24-14)23-25-22(17-8-6-16(7-9-17)15(2)28)26-27(23)18-10-11-20-21(12-18)30-13-29-20;1-3-29(27,28)18-9-7-16(8-10-18)21-13-17(11-12-23-21)19-14-24-26-22(19)20-6-4-5-15(2)25-20;1-13-6-5-7-16(24-13)19-18(25-20(26-19)21(2,3)4)14-8-9-15-17(12-14)23-11-10-22-15;1-13-4-3-5-17(23-13)19-16(9-22-24-19)14-6-7-20-18(8-14)26-11-15-10-25(2)12-21-15;1-11-17-14(12-5-3-2-4-6-12)15(18-11)13-7-9-16-10-8-13/h2-16H,1H3,(H,28,31);3-12H,13H2,1-2H3;4-14H,3H2,1-2H3,(H,24,26);5-12H,1-4H3,(H,25,26);3-10,12H,11H2,1-2H3,(H,22,24);2-10H,1H3.

What are the key properties of 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide?

1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide has a molecular weight of 2150.55 g/mol, XLogP of 25.81, 21 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]phenyl]ethanone;6-[2-tert-butyl-5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinoxaline;2-[4-[2-(4-ethylsulfonylphenyl)-4-pyridinyl]-1H-pyrazol-5-yl]-6-methylpyridine;2-methyl-6-[4-[2-[(1-methylimidazol-4-yl)methoxy]-4-pyridinyl]-1H-pyrazol-5-yl]pyridine;2-methyl-4-phenyl-5-pyridin-4-yl-1,3-oxazole;3-(6-methyl-2-pyridinyl)-N-phenyl-4-quinolin-4-ylpyrazole-1-carbothioamide is sourced from PubChem (CID 160722369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).