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Analogs

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Popular Name: (E)-3-[3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]prop-2-enoic (E)-3-[3-[2-(1H-1,2,4-triazol-5-…

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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) 1.94 8.04 -53.12 1 6 -1 91 290.324 7 ↓
Hi High (pH 8-9.5) 1.94 7.84 -92.03 0 6 -2 89 289.316 7 ↓

Analogs

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Popular Name: (E)-3-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]prop-2-enoic (E)-3-[4-[2-(1H-1,2,4-triazol-5-…

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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) 1.96 8.05 -52.12 1 6 -1 91 290.324 7 ↓
Hi High (pH 8-9.5) 1.96 7.85 -90.16 0 6 -2 89 289.316 7 ↓

Analogs

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Popular Name: (E)-3-[3-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]prop-2-enoic (E)-3-[3-[2-[(5-methyl-4H-1,2,4-…

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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) 2.03 7.92 -53.44 1 6 -1 91 304.351 7 ↓

Analogs

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Popular Name: (E)-3-[4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]prop-2-enoic (E)-3-[4-[2-[(5-methyl-4H-1,2,4-…

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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) 2.05 7.92 -53.07 1 6 -1 91 304.351 7 ↓

Analogs

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Popular Name: 4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline 4-[2-[(5-methyl-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) 1.16 3.93 -8.15 3 5 0 77 250.327 5 ↓

Analogs

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Popular Name: 3-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline 3-[2-[(5-methyl-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) 1.13 3.94 -8.33 3 5 0 77 250.327 5 ↓

Analogs

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Popular Name: 2-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]aniline 2-[2-[(5-methyl-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) 1.51 4.06 -7.63 3 5 0 77 250.327 5 ↓

Analogs

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Popular Name: 2-[4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]acetonitrile 2-[4-[2-[(5-methyl-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) 2.04 7.24 -13.46 1 5 0 75 274.349 6 ↓

Analogs

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Popular Name: N'-hydroxy-4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzamidine N'-hydroxy-4-[2-[(5-methyl-4H-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) 0.39 2.95 -11.23 4 7 0 109 293.352 6 ↓

Analogs

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Popular Name: 4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]benzamidine 4-[2-[(5-methyl-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) 0.47 3.95 -39.04 5 6 1 102 278.361 6 ↓

Analogs

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Popular Name: [3-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]methanamine [3-[2-[(5-methyl-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) 1.24 4.1 -49.3 4 5 1 78 265.362 6 ↓

Analogs

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Popular Name: [4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]methanamine [4-[2-[(5-methyl-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) 1.26 4.1 -51.2 4 5 1 78 265.362 6 ↓

Analogs

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Popular Name: 2-[4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]ethanamine 2-[4-[2-[(5-methyl-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) 1.06 4.88 -51.74 4 5 1 78 279.389 7 ↓

Analogs

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Popular Name: [2-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]methanamine [2-[2-[(5-methyl-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) 1.22 4.16 -44.99 4 5 1 78 265.362 6 ↓

Analogs

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Popular Name: 3-[2-(4-nitrophenoxy)ethylsulfanyl]-4H-1,2,4-triazole 3-[2-(4-nitrophenoxy)ethylsulfan…

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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) 1.95 6.9 -11.12 1 7 0 97 266.282 6 ↓
Hi High (pH 8-9.5) 1.95 6.7 -39.14 0 7 -1 95 265.274 6 ↓

Analogs

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Popular Name: 3-methyl-5-[2-(4-nitrophenoxy)ethylsulfanyl]-4H-1,2,4-triazole 3-methyl-5-[2-(4-nitrophenoxy)et…

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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) 2.04 6.78 -11.52 1 7 0 97 280.309 6 ↓

Analogs

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Popular Name: 3-ethyl-5-[2-(4-nitrophenoxy)ethylsulfanyl]-4H-1,2,4-triazole 3-ethyl-5-[2-(4-nitrophenoxy)eth…

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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) 2.61 7.38 -11.29 1 7 0 97 294.336 7 ↓
Hi High (pH 8-9.5) 2.61 7.19 -41.47 0 7 -1 95 293.328 7 ↓

Analogs

36986013
36986013

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Popular Name: 3-[2-(3-nitrophenoxy)ethylsulfanyl]-4H-1,2,4-triazole 3-[2-(3-nitrophenoxy)ethylsulfan…

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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) 1.93 6.89 -12.75 1 7 0 97 266.282 6 ↓
Hi High (pH 8-9.5) 1.93 6.69 -42.31 0 7 -1 95 265.274 6 ↓

Analogs

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Popular Name: 3-methyl-5-[2-(3-nitrophenoxy)ethylsulfanyl]-4H-1,2,4-triazole 3-methyl-5-[2-(3-nitrophenoxy)et…

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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) 2.01 6.77 -13.13 1 7 0 97 280.309 6 ↓

Analogs

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Popular Name: 3-ethyl-5-[2-(3-nitrophenoxy)ethylsulfanyl]-4H-1,2,4-triazole 3-ethyl-5-[2-(3-nitrophenoxy)eth…

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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 7.37 -12.92 1 7 0 97 294.336 7 ↓
Hi High (pH 8-9.5) 2.59 7.17 -44.65 0 7 -1 95 293.328 7 ↓

Parameters Provided:

ring.id = 1961
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 = 1961 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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