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

Draw Identity 99% 90% 80% 70%

Popular Name: 1-methyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine 1-methyl-N-(4H-1,2,4-triazol-3-y…

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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) -0.52 3.39 -38.46 3 5 1 58 196.278 3 ↓
Lo Low (pH 4.5-6) -0.52 4.55 -110.3 4 5 2 63 197.286 3 ↓

Analogs

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Popular Name: 1-isopropyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine 1-isopropyl-N-(4H-1,2,4-triazol-…

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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) 0.15 4.57 -35.98 3 5 1 58 224.332 4 ↓
Lo Low (pH 4.5-6) 0.15 5.74 -110.94 4 5 2 63 225.34 4 ↓

Analogs

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Popular Name: 1-ethyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine 1-ethyl-N-(4H-1,2,4-triazol-3-yl…

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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) -0.15 4.05 -37.35 3 5 1 58 210.305 4 ↓
Lo Low (pH 4.5-6) -0.15 5.22 -110.88 4 5 2 63 211.313 4 ↓

Analogs

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Popular Name: 1-propyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine 1-propyl-N-(4H-1,2,4-triazol-3-y…

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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) 0.35 4.79 -38 3 5 1 58 224.332 5 ↓
Lo Low (pH 4.5-6) 0.35 5.96 -112.69 4 5 2 63 225.34 5 ↓

Analogs

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Popular Name: tert-butyl tert-butyl

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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) 0.51 5.42 -46.28 3 7 1 88 282.368 5 ↓
Hi High (pH 8-9.5) 0.51 5.25 -39.65 2 7 0 86 281.36 5 ↓
Hi High (pH 8-9.5) 0.51 4.23 -11.44 2 7 0 83 281.36 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4S,5R)-1,2,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine (2R,4S,5R)-1,2,5-trimethyl-N-(4H…

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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) 0.28 4.75 -36.52 3 5 1 58 224.332 3 ↓
Lo Low (pH 4.5-6) 0.28 5.8 -97.96 4 5 2 63 225.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4S,5R)-1,2,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine (2S,4S,5R)-1,2,5-trimethyl-N-(4H…

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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) 0.28 5.03 -34.34 3 5 1 58 224.332 3 ↓
Lo Low (pH 4.5-6) 0.28 5.92 -99.09 4 5 2 63 225.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,4R,5R)-1,2,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine (2R,4R,5R)-1,2,5-trimethyl-N-(4H…

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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) 0.28 4.36 -37.69 3 5 1 58 224.332 3 ↓
Lo Low (pH 4.5-6) 0.28 5.38 -97.99 4 5 2 63 225.34 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S,4R,5R)-1,2,5-trimethyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine (2S,4R,5R)-1,2,5-trimethyl-N-(4H…

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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) 0.28 4.68 -37.33 3 5 1 58 224.332 3 ↓
Lo Low (pH 4.5-6) 0.28 5.7 -98.33 4 5 2 63 225.34 3 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.07 4.33 -47.76 3 7 1 88 254.314 5 ↓
Hi High (pH 8-9.5) -0.07 4.17 -40.93 2 7 0 86 253.306 5 ↓
Hi High (pH 8-9.5) -0.07 3.15 -12.22 2 7 0 83 253.306 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-[4-(4H-1,2,4-triazol-3-ylmethylamino)-1-piperidyl]ethanone 1-[4-(4H-1,2,4-triazol-3-ylmethy…

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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) -1.16 3.52 -48.59 3 6 1 78 224.288 3 ↓
Hi High (pH 8-9.5) -1.16 2.32 -14.1 2 6 0 74 223.28 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-dimethyl-2-[4-(4H-1,2,4-triazol-3-ylmethylamino)-1-piperidyl]acetamide N,N-dimethyl-2-[4-(4H-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) -1.62 2.68 -42.98 3 7 1 82 267.357 5 ↓
Hi High (pH 8-9.5) -1.62 2.5 -38.18 2 7 0 80 266.349 5 ↓
Hi High (pH 8-9.5) -1.62 1.48 -14.59 2 7 0 77 266.349 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-prop-2-ynyl-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine 1-prop-2-ynyl-N-(4H-1,2,4-triazo…

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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) -0.36 3.51 -39.65 3 5 1 61 220.3 4 ↓
Hi High (pH 8-9.5) -0.36 3.33 -33.97 2 5 0 60 219.292 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 1-(3-methylbut-2-enyl)-N-(4H-1,2,4-triazol-3-ylmethyl)piperidin-4-amine 1-(3-methylbut-2-enyl)-N-(4H-1,2…

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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) 1.15 6.04 -37.98 3 5 1 58 250.37 5 ↓
Lo Low (pH 4.5-6) 1.15 7.23 -103.01 4 5 2 63 251.378 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4H-1,2,4-triazol-3-ylmethylamino)piperidine-1-carboxamide 4-(4H-1,2,4-triazol-3-ylmethylam…

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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 0.99 -49.4 5 7 1 105 225.276 3 ↓
Hi High (pH 8-9.5) -1.25 0.82 -42.69 4 7 0 103 224.268 3 ↓
Hi High (pH 8-9.5) -1.25 -0.2 -14.27 4 7 0 100 224.268 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-(4H-1,2,4-triazol-3-ylmethyl)-1-(2,2,2-trifluoroethyl)piperidin-4-amine N-(4H-1,2,4-triazol-3-ylmethyl)-…

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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) 0.40 3.53 -41.17 3 5 1 61 264.275 5 ↓
Hi High (pH 8-9.5) 0.40 3.36 -35.85 2 5 0 60 263.267 5 ↓
Hi High (pH 8-9.5) 0.40 2.33 -9.69 2 5 0 57 263.267 5 ↓

Parameters Provided:

ring.id = 584038
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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 = 584038 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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