UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: 5-cyclopropyl-4-[2-[2-methoxyethyl(methyl)amino]ethyl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[2-[2-methoxyeth…

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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) -0.09 7.46 -48.04 2 5 1 47 257.383 7 ↓
Hi High (pH 8-9.5) 0.64 5.18 -50.22 0 5 -1 43 255.367 7 ↓
Hi High (pH 8-9.5) -0.09 5.03 -13.19 1 5 0 46 256.375 7 ↓

Analogs

34974489
34974489
41677654
41677654
41677714
41677714
41677747
41677747

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Popular Name: 5-cyclopropyl-4-ethyl-4H-1,2,4-triazole-3-thiol 5-cyclopropyl-4-ethyl-4H-1,2,4-t…

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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 6.35 -11.2 1 3 0 34 169.253 2 ↓

Analogs

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Popular Name: 2-[(3-cyclopropyl-4-ethyl-5-thioxo-1,2,4-triazol-1-yl)methyl-methyl-amino]-N-(3-methoxypropyl)acetam 2-[(3-cyclopropyl-4-ethyl-5-thio…

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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) 0.22 8.81 -43.42 2 7 1 66 342.489 10 ↓
Mid Mid (pH 6-8) 0.22 6.38 -18.34 1 7 0 64 341.481 10 ↓

Analogs

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

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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) 0.86 10.3 -36.22 1 4 1 27 241.384 5 ↓
Hi High (pH 8-9.5) 0.86 7.82 -11.26 0 4 0 26 240.376 5 ↓

Analogs

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Popular Name: 5-cyclopropyl-4-(3,3,3-trifluoropropyl)-1,2,4-triazole-3-thiol 5-cyclopropyl-4-(3,3,3-trifluoro…

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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) 1.09 7.44 -11.15 1 3 0 34 237.25 4 ↓
Mid Mid (pH 6-8) 1.82 7.57 -43.31 0 3 -1 31 236.242 4 ↓

Analogs

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Popular Name: 3-[1-[[cyanomethyl(propyl)amino]methyl]-3-cyclopropyl-5-thioxo-1,2,4-triazol-4-yl]propanamide 3-[1-[[cyanomethyl(propyl)amino]…

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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) -0.35 5.18 -16.48 2 7 0 93 322.438 9 ↓

Analogs

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Popular Name: 2-[(3-cyclopropyl-4-methyl-5-thioxo-1,2,4-triazol-1-yl)methyl-propyl-amino]acetonitrile 2-[(3-cyclopropyl-4-methyl-5-thi…

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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) 0.65 7.52 -14.64 0 5 0 50 265.386 6 ↓

Analogs

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Popular Name: 5-cyclopropyl-4-ethyl-2-[[methyl(propyl)amino]methyl]-1,2,4-triazole-3-thione 5-cyclopropyl-4-ethyl-2-[[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) 1.24 11.17 -35.78 1 4 1 27 255.411 6 ↓
Hi High (pH 8-9.5) 1.24 8.68 -11.36 0 4 0 26 254.403 6 ↓

Analogs

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Popular Name: 4-allyl-5-cyclopropyl-2-[[methyl(propyl)amino]methyl]-1,2,4-triazole-3-thione 4-allyl-5-cyclopropyl-2-[[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) 1.51 11.72 -35.76 1 4 1 27 267.422 7 ↓
Hi High (pH 8-9.5) 1.51 9.24 -11.8 0 4 0 26 266.414 7 ↓

Analogs

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Popular Name: 2-(3-cyclopropyl-5-sulfanyl-1,2,4-triazol-4-yl)-N-methyl-acetamide 2-(3-cyclopropyl-5-sulfanyl-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) -0.99 4.05 -18.43 2 5 0 63 212.278 3 ↓
Mid Mid (pH 6-8) -0.27 4.21 -55.78 1 5 -1 60 211.27 3 ↓

Analogs

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Popular Name: 2-(3-cyclopropyl-5-sulfanyl-1,2,4-triazol-4-yl)-N,N-dimethyl-acetamide 2-(3-cyclopropyl-5-sulfanyl-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) -1.19 6 -18.21 1 5 0 54 226.305 3 ↓
Mid Mid (pH 6-8) -0.46 6.12 -56.89 0 5 -1 51 225.297 3 ↓

Analogs

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Popular Name: methyl 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) 0.12 6.52 -16.05 1 5 0 60 227.289 4 ↓
Mid Mid (pH 6-8) 0.85 6.67 -53.14 0 5 -1 57 226.281 4 ↓

Analogs

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Popular Name: methyl 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) 0.12 6.52 -16.14 1 5 0 60 227.289 4 ↓
Mid Mid (pH 6-8) 0.85 6.67 -52.99 0 5 -1 57 226.281 4 ↓

Analogs

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Popular Name: ethyl 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) 0.50 7.44 -15.83 1 5 0 60 241.316 5 ↓
Mid Mid (pH 6-8) 1.23 7.59 -53.13 0 5 -1 57 240.308 5 ↓

Analogs

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Popular Name: ethyl 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) 0.50 7.44 -15.75 1 5 0 60 241.316 5 ↓
Mid Mid (pH 6-8) 1.23 7.59 -53.38 0 5 -1 57 240.308 5 ↓

Analogs

4623169
4623169

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Popular Name: 5-cyclopropyl-4-[(2S)-3-methoxy-2-methyl-propyl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(2S)-3-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) 0.63 6.33 -11.65 1 4 0 43 227.333 5 ↓
Mid Mid (pH 6-8) 1.36 6.49 -47.23 0 4 -1 40 226.325 5 ↓

Analogs

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Popular Name: 5-cyclopropyl-4-[(2R)-3-methoxy-2-methyl-propyl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(2R)-3-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) 0.63 6.23 -12.69 1 4 0 43 227.333 5 ↓
Mid Mid (pH 6-8) 1.36 6.4 -49.58 0 4 -1 40 226.325 5 ↓

Analogs

8554301
8554301
2795170
2795170

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Popular Name: 5-cyclopropyl-4-[4-(dimethylamino)butyl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[4-(dimethylamin…

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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 9.16 -46.29 2 4 1 38 241.384 6 ↓
Hi High (pH 8-9.5) 1.20 9.29 -65.12 1 4 0 35 240.376 6 ↓

Analogs

20160281
20160281
8554301
8554301

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Popular Name: 5-cyclopropyl-4-[4-[isopropyl(methyl)amino]butyl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[4-[isopropyl(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) 1.14 10.34 -45.04 2 4 1 38 269.438 7 ↓
Hi High (pH 8-9.5) 1.87 10.47 -63.13 1 4 0 35 268.43 7 ↓

Analogs

14113223
14113223
4623169
4623169

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Popular Name: ethyl 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) 0.10 7.98 -12.36 1 5 0 60 241.316 6 ↓
Mid Mid (pH 6-8) 0.83 8.15 -46.18 0 5 -1 57 240.308 6 ↓

Analogs

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Popular Name: 5-cyclopropyl-4-[(1S)-3-(dimethylamino)-1-methyl-propyl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(1S)-3-(dimethy…

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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) 0.56 8.76 -42.43 2 4 1 38 241.384 5 ↓
Hi High (pH 8-9.5) 1.29 8.62 -57.05 1 4 0 35 240.376 5 ↓

Analogs

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Popular Name: 5-cyclopropyl-4-[(1R)-3-(dimethylamino)-1-methyl-propyl]-1,2,4-triazole-3-thiol 5-cyclopropyl-4-[(1R)-3-(dimethy…

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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) 0.56 8.77 -42.01 2 4 1 38 241.384 5 ↓
Hi High (pH 8-9.5) 1.29 8.62 -57.23 1 4 0 35 240.376 5 ↓

Parameters Provided:

ring.id = 188709
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 = 188709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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