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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: 4-allyl-5-methyl-2-[[(1-methyl-1-phenyl-ethyl)amino]methyl]-1,2,4-triazole-3-thione 4-allyl-5-methyl-2-[[(1-methyl-1…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 11.3 -37.35 2 4 1 39 303.455 6 ↓
Hi High (pH 8-9.5) 2.42 10.66 -11.19 1 4 0 35 302.447 6 ↓

Analogs

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Popular Name: 2-[[(3-methoxy-4-methylsulfanyl-phenyl)methyl-methyl-amino]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[(3-methoxy-4-methylsulfanyl-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.35 11.24 -48.56 1 5 1 36 325.483 6 ↓
Mid Mid (pH 6-8) 1.35 8.94 -17.48 0 5 0 35 324.475 6 ↓

Analogs

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Popular Name: 4-allyl-2-[[(3-methoxy-4-methylsulfanyl-phenyl)methyl-methyl-amino]methyl]-5-methyl-1,2,4-triazole-3 4-allyl-2-[[(3-methoxy-4-methyls…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.08 12.52 -45.75 1 5 1 36 365.548 8 ↓
Mid Mid (pH 6-8) 2.08 10.22 -15.34 0 5 0 35 364.54 8 ↓

Analogs

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Popular Name: 3-[1-[[(5-bromo-2-methoxy-phenyl)methyl-methyl-amino]methyl]-4-methyl-5-thioxo-1,2,4-triazol-3-yl]pr 3-[1-[[(5-bromo-2-methoxy-phenyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.01 8.53 -42.89 3 7 1 80 429.364 8 ↓

Analogs

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Popular Name: 4-[[(4-allyl-5-thioxo-1,2,4-triazol-1-yl)methyl-methyl-amino]methyl]-N-methyl-benzamide 4-[[(4-allyl-5-thioxo-1,2,4-tria…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.77 10.34 -51.78 2 6 1 56 332.453 7 ↓

Analogs

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Popular Name: 3-[4-ethyl-1-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-5-thioxo-1,2,4-triazol-3-yl]p 3-[4-ethyl-1-[[methyl-[[4-(trifl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.49 8.03 -16.33 2 6 0 69 401.458 9 ↓

Analogs

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Popular Name: 4-allyl-2-[[[1-(4-fluorophenyl)-1-methyl-ethyl]amino]methyl]-5-methyl-1,2,4-triazole-3-thione 4-allyl-2-[[[1-(4-fluorophenyl)-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.59 11.36 -41.93 2 4 1 39 321.445 6 ↓
Hi High (pH 8-9.5) 2.59 10.72 -11.78 1 4 0 35 320.437 6 ↓

Analogs

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Popular Name: 2-[benzyl-[(4-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl]amino]acetonitrile 2-[benzyl-[(4-methyl-5-thioxo-1,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 9.34 -19.24 0 5 0 50 273.365 5 ↓
Lo Low (pH 4.5-6) 0.72 11.19 -47.49 1 5 1 51 274.373 5 ↓

Analogs

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Popular Name: 2-[[(2-chlorophenyl)methyl-prop-2-ynyl-amino]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[(2-chlorophenyl)methyl-prop-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.72 10.39 -14.66 0 4 0 26 306.822 5 ↓
Mid Mid (pH 6-8) 1.72 12.53 -35.55 1 4 1 27 307.83 5 ↓

Analogs

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Popular Name: 2-[[(4-fluorophenyl)methyl-prop-2-ynyl-amino]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[(4-fluorophenyl)methyl-prop-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.25 9.53 -16 0 4 0 26 290.367 5 ↓
Mid Mid (pH 6-8) 1.25 12.12 -41.94 1 4 1 27 291.375 5 ↓

Analogs

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Popular Name: 2-[[benzyl(methyl)amino]methyl]-5-propyl-4H-1,2,4-triazole-3-thione 2-[[benzyl(methyl)amino]methyl]-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.02 10.72 -39.81 2 4 1 38 277.417 6 ↓

Analogs

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Popular Name: 2-[[methyl(o-tolylmethyl)amino]methyl]-5-propyl-4H-1,2,4-triazole-3-thione 2-[[methyl(o-tolylmethyl)amino]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.42 11.62 -39.87 2 4 1 38 291.444 6 ↓

Analogs

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Popular Name: 2-[[methyl(p-tolylmethyl)amino]methyl]-5-propyl-4H-1,2,4-triazole-3-thione 2-[[methyl(p-tolylmethyl)amino]m…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.47 11.39 -39.87 2 4 1 38 291.444 6 ↓

Analogs

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Popular Name: 2-[[(4-chlorophenyl)methyl-methyl-amino]methyl]-5-propyl-4H-1,2,4-triazole-3-thione 2-[[(4-chlorophenyl)methyl-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.70 11.24 -44.32 2 4 1 38 311.862 6 ↓

Analogs

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Popular Name: 2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]-5-propyl-4H-1,2,4-triazole-3-thione 2-[[(3-chlorophenyl)methyl-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 11.51 -42.96 2 4 1 38 311.862 6 ↓
Hi High (pH 8-9.5) 2.68 9.01 -10.92 1 4 0 37 310.854 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(4-fluorophenyl)methyl-methyl-amino]methyl]-5-propyl-4H-1,2,4-triazole-3-thione 2-[[(4-fluorophenyl)methyl-methy…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 10.78 -45.27 2 4 1 38 295.407 6 ↓

Parameters Provided:

ring.id = 164224
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

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SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 164224 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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