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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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Analogs

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Popular Name: (1R)-1-(5-methyl-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(5-methyl-2-thienyl)-N-(4…

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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 5.82 -36.47 3 4 1 58 223.325 4 ↓
Hi High (pH 8-9.5) 1.13 5.65 -31.87 2 4 0 56 222.317 4 ↓

Analogs

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Popular Name: (1S)-1-(5-methyl-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(5-methyl-2-thienyl)-N-(4…

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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 5.81 -36.46 3 4 1 58 223.325 4 ↓
Hi High (pH 8-9.5) 1.13 5.63 -31.73 2 4 0 56 222.317 4 ↓

Analogs

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Popular Name: 1-(2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(2-thienyl)-N-(4H-1,2,4-triazo…

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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 4.45 -39.77 3 4 1 58 195.271 4 ↓
Hi High (pH 8-9.5) 0.35 3.11 -8.72 2 4 0 54 194.263 4 ↓

Analogs

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Popular Name: 1-(3-methyl-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(3-methyl-2-thienyl)-N-(4H-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) 0.73 5.03 -39.47 3 4 1 58 209.298 4 ↓
Hi High (pH 8-9.5) 0.73 3.67 -8.79 2 4 0 54 208.29 4 ↓

Analogs

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Popular Name: (1S)-1-(2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(2-thienyl)-N-(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) 0.91 4.99 -36.53 3 4 1 58 209.298 4 ↓
Hi High (pH 8-9.5) 0.91 3.76 -8.37 2 4 0 54 208.29 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(2-thienyl)-N-(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) 0.91 4.98 -36.52 3 4 1 58 209.298 4 ↓
Hi High (pH 8-9.5) 0.91 3.79 -8.68 2 4 0 54 208.29 4 ↓

Analogs

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Popular Name: 1-(5-bromo-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(5-bromo-2-thienyl)-N-(4H-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) 1.29 5.18 -43.88 3 4 1 58 274.167 4 ↓
Hi High (pH 8-9.5) 1.29 3.81 -7.39 2 4 0 54 273.159 4 ↓

Analogs

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Popular Name: (1S)-1-(2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)propan-1-amine (1S)-1-(2-thienyl)-N-(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) 1.42 5.82 -34.41 3 4 1 58 223.325 5 ↓
Hi High (pH 8-9.5) 1.42 5.64 -30.43 2 4 0 56 222.317 5 ↓

Analogs

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Popular Name: (1R)-1-(2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)propan-1-amine (1R)-1-(2-thienyl)-N-(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) 1.42 5.82 -34.31 3 4 1 58 223.325 5 ↓
Hi High (pH 8-9.5) 1.42 5.64 -29.96 2 4 0 56 222.317 5 ↓

Analogs

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Popular Name: 1-(5-methyl-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(5-methyl-2-thienyl)-N-(4H-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) 0.57 5.29 -39.65 3 4 1 58 209.298 4 ↓
Hi High (pH 8-9.5) 0.57 5.11 -34.59 2 4 0 56 208.29 4 ↓

Analogs

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Popular Name: 1-(5-chloro-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(5-chloro-2-thienyl)-N-(4H-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) 1.16 5.08 -43.76 3 4 1 58 229.716 4 ↓
Hi High (pH 8-9.5) 1.16 3.71 -7.35 2 4 0 54 228.708 4 ↓

Analogs

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Popular Name: 1-(4-bromo-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)methanamine 1-(4-bromo-2-thienyl)-N-(4H-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) 1.09 5.06 -42.6 3 4 1 58 274.167 4 ↓
Mid Mid (pH 6-8) 1.09 3.72 -8.28 2 4 0 54 273.159 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(5-chloro-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(5-chloro-2-thienyl)-N-(4…

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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) 1.71 5.61 -39.99 3 4 1 58 243.743 4 ↓
Hi High (pH 8-9.5) 1.71 4.37 -7.16 2 4 0 54 242.735 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(5-chloro-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(5-chloro-2-thienyl)-N-(4…

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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) 1.71 5.61 -39.99 3 4 1 58 243.743 4 ↓
Hi High (pH 8-9.5) 1.71 4.39 -7.61 2 4 0 54 242.735 4 ↓

Analogs

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Popular Name: (1S)-2-methyl-1-(2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)propan-1-amine (1S)-2-methyl-1-(2-thienyl)-N-(4…

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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) 1.66 6.33 -34.44 3 4 1 58 237.352 5 ↓
Hi High (pH 8-9.5) 1.66 6.16 -30.11 2 4 0 56 236.344 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-2-methyl-1-(2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)propan-1-amine (1R)-2-methyl-1-(2-thienyl)-N-(4…

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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) 1.66 6.12 -36.12 3 4 1 58 237.352 5 ↓
Hi High (pH 8-9.5) 1.66 5.94 -30.65 2 4 0 56 236.344 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-(3-bromo-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1S)-1-(3-bromo-2-thienyl)-N-(4H…

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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) 1.65 5.49 -35.52 3 4 1 58 288.194 4 ↓
Mid Mid (pH 6-8) 1.65 4.26 -8.02 2 4 0 54 287.186 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-(3-bromo-2-thienyl)-N-(4H-1,2,4-triazol-3-ylmethyl)ethanamine (1R)-1-(3-bromo-2-thienyl)-N-(4H…

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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) 1.65 5.49 -35.47 3 4 1 58 288.194 4 ↓
Mid Mid (pH 6-8) 1.65 4.3 -8.36 2 4 0 54 287.186 4 ↓

Parameters Provided:

ring.id = 583996
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 = 583996 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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