UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 4-(cyclobutylmethyl)-5-isopropyl-1,2,4-triazole-3-thiol 4-(cyclobutylmethyl)-5-isopropyl…

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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) 1.63 8.11 -10.28 1 3 0 34 211.334 3 ↓
Hi High (pH 8-9.5) 2.36 7.91 -47.96 0 3 -1 31 210.326 3 ↓

Analogs

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Popular Name: 4-(cyclobutylmethyl)-5-ethyl-1,2,4-triazole-3-thiol 4-(cyclobutylmethyl)-5-ethyl-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 7.6 -11.93 1 3 0 34 197.307 3 ↓
Hi High (pH 8-9.5) 1.88 7.46 -47.6 0 3 -1 31 196.299 3 ↓

Analogs

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Popular Name: 4-(cyclobutylmethyl)-5-methyl-1,2,4-triazole-3-thiol 4-(cyclobutylmethyl)-5-methyl-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) 0.58 6.71 -12.46 1 3 0 34 183.28 2 ↓
Mid Mid (pH 6-8) 1.30 6.85 -47.69 0 3 -1 31 182.272 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(cyclobutylmethyl)-1,2,4-triazole-3-thiol 4-(cyclobutylmethyl)-1,2,4-triaz…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.49 7.11 -13.65 1 3 0 34 169.253 2 ↓
Mid Mid (pH 6-8) 1.22 7.22 -45.78 0 3 -1 31 168.245 2 ↓

Parameters Provided:

ring.id = 543918
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 = 543918 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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