UCSF
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Analogs

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Popular Name: 5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazole-3-thiol 5-[(1R)-1-(4-fluorophenoxy)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) 2.85 9.12 -10.93 1 4 0 43 295.383 5 ↓
Mid Mid (pH 6-8) 3.58 9.08 -46.76 0 4 -1 40 294.375 5 ↓

Analogs

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Popular Name: 5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isobutyl-1,2,4-triazole-3-thiol 5-[(1S)-1-(4-fluorophenoxy)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) 2.85 8.87 -10.84 1 4 0 43 295.383 5 ↓
Mid Mid (pH 6-8) 3.58 8.9 -46.49 0 4 -1 40 294.375 5 ↓

Analogs

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Popular Name: 5-[(1R)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(1R)-1-(4-fluorophenoxy)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) 2.47 8.27 -10.67 1 4 0 43 281.356 4 ↓
Mid Mid (pH 6-8) 3.20 8.18 -45.36 0 4 -1 40 280.348 4 ↓

Analogs

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Popular Name: 5-[(1S)-1-(4-fluorophenoxy)ethyl]-4-isopropyl-1,2,4-triazole-3-thiol 5-[(1S)-1-(4-fluorophenoxy)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) 2.47 8.27 -10.66 1 4 0 43 281.356 4 ↓
Mid Mid (pH 6-8) 3.20 8.17 -45.35 0 4 -1 40 280.348 4 ↓

Analogs

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Popular Name: 5-[(1S)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol 5-[(1S)-1-(2-methoxyphenoxy)ethy…

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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) 1.18 7.05 -18.24 1 5 0 52 265.338 4 ↓
Mid Mid (pH 6-8) 1.91 6.9 -51.85 0 5 -1 49 264.33 4 ↓

Analogs

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Popular Name: 5-[(1R)-1-(2-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol 5-[(1R)-1-(2-methoxyphenoxy)ethy…

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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) 1.18 7.05 -18.22 1 5 0 52 265.338 4 ↓
Mid Mid (pH 6-8) 1.91 6.9 -51.85 0 5 -1 49 264.33 4 ↓

Analogs

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Popular Name: 4-ethyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-ethyl-5-[(1R)-1-(2-methoxyphen…

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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) 1.56 7.95 -17.79 1 5 0 52 279.365 5 ↓
Mid Mid (pH 6-8) 2.28 7.78 -52.87 0 5 -1 49 278.357 5 ↓

Analogs

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Popular Name: 4-ethyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-ethyl-5-[(1S)-1-(2-methoxyphen…

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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) 1.56 7.95 -17.76 1 5 0 52 279.365 5 ↓
Mid Mid (pH 6-8) 2.28 7.78 -52.85 0 5 -1 49 278.357 5 ↓

Analogs

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Popular Name: 4-allyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-allyl-5-[(1S)-1-(2-methoxyphen…

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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) 1.82 8.51 -16.83 1 5 0 52 291.376 6 ↓
Mid Mid (pH 6-8) 2.55 8.35 -51.35 0 5 -1 49 290.368 6 ↓

Analogs

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Popular Name: 4-allyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-allyl-5-[(1R)-1-(2-methoxyphen…

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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) 1.82 8.53 -16.78 1 5 0 52 291.376 6 ↓
Mid Mid (pH 6-8) 2.55 8.36 -51.09 0 5 -1 49 290.368 6 ↓

Analogs

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Popular Name: 4-isobutyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-isobutyl-5-[(1S)-1-(2-methoxyp…

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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) 2.30 8.8 -12.26 1 5 0 52 307.419 6 ↓
Mid Mid (pH 6-8) 3.03 8.92 -52.98 0 5 -1 49 306.411 6 ↓

Analogs

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Popular Name: 4-isobutyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-isobutyl-5-[(1R)-1-(2-methoxyp…

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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) 2.30 8.8 -12.12 1 5 0 52 307.419 6 ↓
Mid Mid (pH 6-8) 3.03 8.92 -53.06 0 5 -1 49 306.411 6 ↓

Analogs

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Popular Name: 4-isopropyl-5-[(1S)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-isopropyl-5-[(1S)-1-(2-methoxy…

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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) 1.92 8.1 -12.1 1 5 0 52 293.392 5 ↓
Mid Mid (pH 6-8) 2.65 8.02 -51.61 0 5 -1 49 292.384 5 ↓

Analogs

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Popular Name: 4-isopropyl-5-[(1R)-1-(2-methoxyphenoxy)ethyl]-1,2,4-triazole-3-thiol 4-isopropyl-5-[(1R)-1-(2-methoxy…

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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) 1.92 8.1 -12.1 1 5 0 52 293.392 5 ↓
Mid Mid (pH 6-8) 2.65 8.02 -51.64 0 5 -1 49 292.384 5 ↓

Analogs

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Popular Name: 5-[(1S)-1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol 5-[(1S)-1-(3-methoxyphenoxy)ethy…

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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) 1.60 6.46 -15.46 1 5 0 52 265.338 4 ↓
Mid Mid (pH 6-8) 2.33 6.32 -47.31 0 5 -1 49 264.33 4 ↓

Analogs

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Popular Name: 5-[(1R)-1-(3-methoxyphenoxy)ethyl]-4-methyl-1,2,4-triazole-3-thiol 5-[(1R)-1-(3-methoxyphenoxy)ethy…

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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) 1.60 6.46 -18.02 1 5 0 52 265.338 4 ↓
Mid Mid (pH 6-8) 2.33 6.32 -50.03 0 5 -1 49 264.33 4 ↓

Analogs

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

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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) 2.84 12 -41.01 1 5 1 36 341.888 7 ↓
Hi High (pH 8-9.5) 2.84 9.51 -14.5 0 5 0 35 340.88 7 ↓

Analogs

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Popular Name: 2-[[3-[(4-chlorophenoxy)methyl]-4-methyl-5-thioxo-1,2,4-triazol-1-yl]methyl-propyl-amino]acetonitril 2-[[3-[(4-chlorophenoxy)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) 2.63 9.21 -17.11 0 6 0 59 365.89 8 ↓

Analogs

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Popular Name: 4-allyl-5-[(4-isopropyl-3-methyl-phenoxy)methyl]-1,2,4-triazole-3-thiol 4-allyl-5-[(4-isopropyl-3-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) 3.26 10.52 -12.84 1 4 0 43 303.431 6 ↓
Mid Mid (pH 6-8) 3.99 10.48 -44.82 0 4 -1 40 302.423 6 ↓

Analogs

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Popular Name: 4-allyl-5-[(2,4,6-trimethylphenoxy)methyl]-1,2,4-triazole-3-thiol 4-allyl-5-[(2,4,6-trimethylpheno…

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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) 3.05 10.36 -11.33 1 4 0 43 289.404 5 ↓
Mid Mid (pH 6-8) 3.78 10.27 -45.18 0 4 -1 40 288.396 5 ↓

Parameters Provided:

ring.id = 53791
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 = 53791 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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