UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-methyl-3-[2-(3-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione 4-methyl-3-[2-(3-nitropyrazol-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) -0.11 7.5 -23.57 1 8 0 97 254.275 4 ↓
Mid Mid (pH 6-8) 0.61 7.34 -47.39 0 8 -1 94 253.267 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-methyl-3-[2-(4-nitropyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione 4-methyl-3-[2-(4-nitropyrazol-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) -0.31 6.53 -21.74 1 8 0 97 254.275 4 ↓
Mid Mid (pH 6-8) 0.42 6.37 -45.19 0 8 -1 94 253.267 4 ↓

Analogs

2790870
2790870

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Popular Name: 4-isobutyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione 4-isobutyl-3-[2-(4-methylpyrazol…

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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) 1.30 8.15 -12.15 1 5 0 51 265.386 5 ↓
Mid Mid (pH 6-8) 2.03 8.19 -46 0 5 -1 49 264.378 5 ↓

Analogs

8253222
8253222
2789648
2789648

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Popular Name: 4-(3-methoxypropyl)-3-[2-(4-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione 4-(3-methoxypropyl)-3-[2-(4-meth…

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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) 0.44 7.14 -14.56 1 6 0 61 281.385 7 ↓
Mid Mid (pH 6-8) 1.16 7.06 -48.22 0 6 -1 58 280.377 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxypropyl)-3-[2-(3-methylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole-5-thione 4-(3-methoxypropyl)-3-[2-(3-meth…

Find On: PubMed — Wikipedia — Google

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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 6.71 -16.23 1 6 0 61 281.385 7 ↓
Mid Mid (pH 6-8) 1.01 6.55 -47.39 0 6 -1 58 280.377 7 ↓

Parameters Provided:

ring.id = 236394
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 = 236394 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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