UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 2-[[4-(2-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[4-(2-hydroxyphenyl)piperazin…

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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) 0.85 6.6 -15.36 1 6 0 49 305.407 3 ↓

Analogs

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Popular Name: 2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[4-(3-chlorophenyl)piperazin-…

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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) 1.77 9.66 -14.73 0 5 0 29 323.853 3 ↓

Analogs

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Popular Name: 2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[4-(2-methoxyphenyl)piperazin…

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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 8.75 -15.83 0 6 0 38 319.434 4 ↓

Analogs

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Popular Name: 2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[4-(2,3-dimethylphenyl)pipera…

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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 11.04 -14.32 0 5 0 29 317.462 3 ↓
Mid Mid (pH 6-8) 1.92 11.03 -40.92 1 5 1 30 318.47 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[4-(4-hydroxyphenyl)piperazin…

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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) 0.64 6.08 -16.59 1 6 0 49 305.407 3 ↓

Analogs

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Popular Name: 2-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methyl-1,2,4-triazole-3-thione 2-[[4-(4-fluorophenyl)piperazin-…

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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) 1.28 9.21 -15.59 0 5 0 29 307.398 3 ↓

Analogs

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Popular Name: 4-methyl-5-(trifluoromethyl)-2-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-1,2,4-triazole- 4-methyl-5-(trifluoromethyl)-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) 2.99 10.07 -10.16 0 5 0 29 425.402 5 ↓

Analogs

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Popular Name: 3-[4-ethyl-1-[(4-phenylpiperazin-1-yl)methyl]-5-thioxo-1,2,4-triazol-3-yl]propanamide 3-[4-ethyl-1-[(4-phenylpiperazin…

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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) 0.78 7.5 -15.72 2 7 0 72 374.514 7 ↓

Parameters Provided:

ring.id = 67225
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 = 67225 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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