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Analogs

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Popular Name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-methyl-1H-1,2,4-triazol-3-y…

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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 3.03 -12.34 2 4 0 65 180.236 1 ↓
Mid Mid (pH 6-8) 0.79 2.51 -9.07 3 4 0 68 180.236 1 ↓

Analogs

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Popular Name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-(5-methyl-1H-1,2,4-triazol-3-y…

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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) 1.22 5.75 -11.14 2 4 0 65 234.328 1 ↓
Mid Mid (pH 6-8) 1.97 5.52 -9.04 3 4 0 68 234.328 1 ↓

Analogs

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Popular Name: 5-(5-ethyl-1H-1,2,4-triazol-3-yl)thiophen-2-amine 5-(5-ethyl-1H-1,2,4-triazol-3-yl…

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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) 0.70 2.93 -9.17 2 4 0 65 194.263 2 ↓
Mid Mid (pH 6-8) 0.70 2.93 -9.96 2 4 0 65 194.263 2 ↓
Mid Mid (pH 6-8) 0.70 2.99 -8.45 2 4 0 65 194.263 2 ↓

Analogs

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Popular Name: 3-(5-ethyl-1H-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-ethyl-1H-1,2,4-triazol-3-yl…

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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) 0.45 3.67 -11.86 2 4 0 65 194.263 2 ↓
Mid Mid (pH 6-8) 1.36 3.15 -8.6 3 4 0 68 194.263 2 ↓

Analogs

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Popular Name: 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-(5-ethyl-1H-1,2,4-triazol-3-yl…

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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) 1.79 6.38 -10.67 2 4 0 65 248.355 2 ↓
Mid Mid (pH 6-8) 2.54 6.16 -8.44 3 4 0 68 248.355 2 ↓

Analogs

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Popular Name: 4-bromothiophen-2-amine 4-bromothiophen-2-amine

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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) 1.36 2.46 -2.77 1 1 0 24 178.054 0 ↓
Mid Mid (pH 6-8) 1.94 2.07 -2.97 2 1 0 26 178.054 0 ↓

Analogs

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Popular Name: 3-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-[3-(2-thienylmethyl)-1,2,4-oxa…

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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) 3.53 6.83 -10.15 1 4 0 63 317.439 3 ↓
Mid Mid (pH 6-8) 3.95 6.66 -9.03 2 4 0 65 317.439 3 ↓

Analogs

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Popular Name: 3-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 3-[3-(2-thienylmethyl)-1,2,4-oxa…

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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) 2.19 4.41 -12.57 1 4 0 63 263.347 3 ↓
Mid Mid (pH 6-8) 2.77 3.47 -8.68 2 4 0 65 263.347 3 ↓

Analogs

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Popular Name: 4,5-dimethyl-3-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 4,5-dimethyl-3-[3-(2-thienylmeth…

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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) 3.10 4.86 -11.57 1 4 0 63 291.401 3 ↓
Mid Mid (pH 6-8) 3.37 5.37 -8.41 2 4 0 65 291.401 3 ↓

Analogs

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Popular Name: 5-[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 5-[3-(2-thienylmethyl)-1,2,4-oxa…

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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) 2.44 3.71 -9.86 1 4 0 63 263.347 3 ↓
Mid Mid (pH 6-8) 2.97 3.42 -10.32 2 4 0 65 263.347 3 ↓

Analogs

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Popular Name: 4,5-dimethyl-3-([1,2,4]triazolo[4,5-a]pyridin-3-yl)thiophen-2-amine 4,5-dimethyl-3-([1,2,4]triazolo[…

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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) 2.08 6.77 -14.25 1 4 0 54 244.323 1 ↓
Mid Mid (pH 6-8) 2.68 6.8 -15.47 2 4 0 56 244.323 1 ↓

Analogs

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Popular Name: 4-methyl-5-[3-(2-thienyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 4-methyl-5-[3-(2-thienyl)-1,2,4-…

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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) 2.92 1.59 -8.6 1 4 0 63 263.347 2 ↓
Mid Mid (pH 6-8) 3.28 3.41 -12.77 2 4 0 65 263.347 2 ↓

Analogs

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Popular Name: 3-[3-(2-diethylaminoethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethyl-thiophen-2-amine 3-[3-(2-diethylaminoethyl)-1,2,4…

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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) 2.20 5.35 -40.87 2 5 1 67 295.432 6 ↓
Mid Mid (pH 6-8) 2.47 6.34 -37.71 3 5 1 69 295.432 6 ↓

Analogs

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Popular Name: 5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-methyl-thiophen-2-amine 5-(3-cyclopropyl-1,2,4-oxadiazol…

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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) 1.47 1.02 -8.15 1 4 0 63 221.285 2 ↓
Mid Mid (pH 6-8) 1.83 2.81 -11.39 2 4 0 65 221.285 2 ↓

Analogs

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Popular Name: 3-[3-(3-fluoro-4-methyl-phenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 3-[3-(3-fluoro-4-methyl-phenyl)-…

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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) 2.88 5.47 -13.38 1 4 0 63 275.308 2 ↓
Mid Mid (pH 6-8) 3.46 4.57 -9.54 2 4 0 65 275.308 2 ↓

Analogs

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Popular Name: (aminoBLAHyl)-pyrrolidin-1-yl-methanone (aminoBLAHyl)-pyrrolidin-1-yl-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) 1.17 2.87 -12.55 1 4 0 47 277.393 1 ↓

Analogs

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Popular Name: amino-N-[(4-fluorophenyl)methyl]BLAHcarboxamide amino-N-[(4-fluorophenyl)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) 2.08 3.56 -10.72 2 4 0 56 331.416 3 ↓

Analogs

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Popular Name: (2S)-2-(1H-benzimidazol-2-yl)-2H-thiophen-5-imine (2S)-2-(1H-benzimidazol-2-yl)-2H…

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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) 2.08 4.3 -6.73 2 3 0 53 215.281 1 ↓

Analogs

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Popular Name: (2S)-2-(6-methyl-1H-benzimidazol-2-yl)-2H-thiophen-5-imine (2S)-2-(6-methyl-1H-benzimidazol…

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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) 2.50 4.97 -6.56 2 3 0 53 229.308 1 ↓
Lo Low (pH 4.5-6) 2.50 5.35 -32.44 3 3 1 54 230.316 1 ↓

Analogs

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Popular Name: (2S)-2-(6-bromo-1H-benzimidazol-2-yl)-2H-thiophen-5-imine (2S)-2-(6-bromo-1H-benzimidazol-…

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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) 2.86 4.91 -5.49 2 3 0 53 294.177 1 ↓

Analogs

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Popular Name: 4,5-dimethyl-3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 4,5-dimethyl-3-[3-(phenoxymethyl…

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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) 2.89 4.65 -13.22 1 5 0 72 301.371 4 ↓
Mid Mid (pH 6-8) 3.16 5.16 -9.71 2 5 0 74 301.371 4 ↓

Analogs

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Popular Name: 3-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 3-[3-(phenoxymethyl)-1,2,4-oxadi…

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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) 1.98 4.19 -14.37 1 5 0 72 273.317 4 ↓
Mid Mid (pH 6-8) 2.56 3.25 -10.07 2 5 0 74 273.317 4 ↓

Analogs

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Popular Name: 5-[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 5-[3-(phenoxymethyl)-1,2,4-oxadi…

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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) 2.23 3.49 -10.33 1 5 0 72 273.317 4 ↓
Mid Mid (pH 6-8) 2.76 3.2 -11.53 2 5 0 74 273.317 4 ↓

Analogs

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Popular Name: 3-[3-(1-naphthyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 3-[3-(1-naphthyl)-1,2,4-oxadiazo…

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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) 3.50 6.71 -15.71 1 4 0 63 293.351 2 ↓
Mid Mid (pH 6-8) 4.08 5.77 -12 2 4 0 65 293.351 2 ↓

Analogs

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Popular Name: 3-[3-(2-naphthyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 3-[3-(2-naphthyl)-1,2,4-oxadiazo…

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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) 3.53 7.02 -13.79 1 4 0 63 293.351 2 ↓
Mid Mid (pH 6-8) 4.10 6.08 -9.99 2 4 0 65 293.351 2 ↓

Analogs

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Popular Name: 5-[3-(2-naphthyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 5-[3-(2-naphthyl)-1,2,4-oxadiazo…

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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) 3.77 6.32 -10.62 1 4 0 63 293.351 2 ↓
Mid Mid (pH 6-8) 4.30 6.03 -11.5 2 4 0 65 293.351 2 ↓

Analogs

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Popular Name: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethyl-thiophen-2-amine 3-[3-(2-fluorophenyl)-1,2,4-oxad…

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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) 3.37 5.27 -14.62 1 4 0 63 289.335 2 ↓
Mid Mid (pH 6-8) 3.63 5.86 -12.82 2 4 0 65 289.335 2 ↓

Analogs

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Popular Name: 3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 3-[3-(2-fluorophenyl)-1,2,4-oxad…

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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) 2.46 4.9 -15.46 1 4 0 63 261.281 2 ↓
Mid Mid (pH 6-8) 3.04 3.96 -12.13 2 4 0 65 261.281 2 ↓

Analogs

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Popular Name: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-[3-(2-furyl)-1,2,4-oxadiazol-5…

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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) 2.82 4.67 -13.14 1 5 0 76 287.344 2 ↓
Mid Mid (pH 6-8) 3.24 4.99 -10.06 2 5 0 78 287.344 2 ↓

Analogs

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Popular Name: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-5,6-dihydro-4H-cyclopenta[b]thiophen-2-amine 3-[3-(2-furyl)-1,2,4-oxadiazol-5…

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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) 2.32 4.65 -13.19 1 5 0 76 273.317 2 ↓
Mid Mid (pH 6-8) 2.72 4.46 -10.68 2 5 0 78 273.317 2 ↓

Analogs

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Popular Name: 3-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine 3-[3-(2-furyl)-1,2,4-oxadiazol-5…

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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) 1.48 2.74 -15.6 1 5 0 76 233.252 2 ↓
Mid Mid (pH 6-8) 2.06 1.79 -11.21 2 5 0 78 233.252 2 ↓

Analogs

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Popular Name: 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-ethyl-2-methyl-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) 0.52 4.14 -14.06 1 4 0 55 208.29 2 ↓
Mid Mid (pH 6-8) 1.43 3.89 -7.99 2 4 0 57 208.29 2 ↓

Analogs

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Popular Name: 3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4,5-dimethyl-thiophen-2-amine 3-(5-ethyl-2-methyl-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) 1.43 5.26 -9.69 1 4 0 55 236.344 2 ↓
Mid Mid (pH 6-8) 2.03 5.04 -8.6 2 4 0 57 236.344 2 ↓

Analogs

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Popular Name: 5-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-methyl-thiophen-2-amine 5-(5-ethyl-2-methyl-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) 1.31 4.81 -11.26 1 4 0 55 222.317 2 ↓
Mid Mid (pH 6-8) 2.00 4.94 -9.22 2 4 0 57 222.317 2 ↓

Analogs

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Popular Name: 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(2-methyl-5-propyl-1,2,4-triaz…

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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) 1.02 4.91 -14.26 1 4 0 55 222.317 3 ↓
Mid Mid (pH 6-8) 1.93 4.66 -7.73 2 4 0 57 222.317 3 ↓

Analogs

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Popular Name: 4-methyl-5-(2-methyl-5-propyl-1,2,4-triazol-3-yl)thiophen-2-amine 4-methyl-5-(2-methyl-5-propyl-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) 1.82 5.57 -11.14 1 4 0 55 236.344 3 ↓
Mid Mid (pH 6-8) 2.50 5.7 -9 2 4 0 57 236.344 3 ↓

Analogs

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Popular Name: 3-(2-methyl-5-propyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-(2-methyl-5-propyl-1,2,4-triaz…

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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) 2.36 7.08 -8.79 1 4 0 55 276.409 3 ↓
Mid Mid (pH 6-8) 3.11 7.29 -8.21 2 4 0 57 276.409 3 ↓

Analogs

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Popular Name: 3-(5-isopropyl-2-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-isopropyl-2-methyl-1,2,4-tr…

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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) 1.00 4.6 -14.55 1 4 0 55 222.317 2 ↓
Mid Mid (pH 6-8) 1.91 4.35 -7.9 2 4 0 57 222.317 2 ↓

Analogs

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Popular Name: 3-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-cyclopropyl-2-methyl-1,2,4-…

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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) 0.31 5.05 -15.15 1 4 0 55 220.301 2 ↓
Mid Mid (pH 6-8) 1.22 4.8 -8.34 2 4 0 57 220.301 2 ↓

Analogs

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Popular Name: 3-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-tert-butyl-2-methyl-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) 1.67 5.16 -14.26 1 4 0 55 236.344 2 ↓
Mid Mid (pH 6-8) 2.58 4.91 -7.74 2 4 0 57 236.344 2 ↓

Analogs

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Popular Name: 3-(5-tert-butyl-2-methyl-1,2,4-triazol-3-yl)-4,5-dimethyl-thiophen-2-amine 3-(5-tert-butyl-2-methyl-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) 2.58 6.2 -9.56 1 4 0 55 264.398 2 ↓
Mid Mid (pH 6-8) 3.18 6.1 -8.44 2 4 0 57 264.398 2 ↓

Analogs

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Popular Name: 3-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-isobutyl-2-methyl-1,2,4-tri…

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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) 1.27 5.42 -13.34 1 4 0 55 236.344 3 ↓
Mid Mid (pH 6-8) 2.18 5.19 -7.45 2 4 0 57 236.344 3 ↓

Analogs

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Popular Name: 3-(5-isobutyl-2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-(5-isobutyl-2-methyl-1,2,4-tri…

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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) 2.60 7.6 -8.57 1 4 0 55 290.436 3 ↓
Mid Mid (pH 6-8) 3.35 7.76 -8 2 4 0 57 290.436 3 ↓

Analogs

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Popular Name: 3-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-cyclopentyl-2-methyl-1,2,4-…

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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) 1.35 5.82 -14.41 1 4 0 55 248.355 2 ↓
Mid Mid (pH 6-8) 2.26 5.57 -7.81 2 4 0 57 248.355 2 ↓

Analogs

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Popular Name: 3-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-4,5-dimethyl-thiophen-2-amine 3-(5-cyclopentyl-2-methyl-1,2,4-…

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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) 2.26 6.86 -9.59 1 4 0 55 276.409 2 ↓
Mid Mid (pH 6-8) 2.86 6.76 -8.65 2 4 0 57 276.409 2 ↓

Analogs

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Popular Name: 3-(5-cyclopentyl-2-methyl-1,2,4-triazol-3-yl)-4,5,6,7-tetrahydrobenzothiophen-2-amine 3-(5-cyclopentyl-2-methyl-1,2,4-…

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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) 2.69 7.9 -8.8 1 4 0 55 302.447 2 ↓
Mid Mid (pH 6-8) 3.43 8.05 -8.58 2 4 0 57 302.447 2 ↓

Analogs

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Popular Name: 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(5-cyclohexyl-2-methyl-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) 1.85 6.5 -14.25 1 4 0 55 262.382 2 ↓
Mid Mid (pH 6-8) 2.76 6.25 -7.51 2 4 0 57 262.382 2 ↓

Analogs

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Popular Name: 3-(5-cyclohexyl-2-methyl-1,2,4-triazol-3-yl)-4,5-dimethyl-thiophen-2-amine 3-(5-cyclohexyl-2-methyl-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) 2.76 7.54 -9.28 1 4 0 55 290.436 2 ↓
Mid Mid (pH 6-8) 3.36 7.45 -8.33 2 4 0 57 290.436 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)thiophen-2-amine 3-(2-methyl-5-phenyl-1,2,4-triaz…

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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) 1.98 6.51 -15.97 1 4 0 55 256.334 2 ↓
Mid Mid (pH 6-8) 2.89 6.32 -9.5 2 4 0 57 256.334 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4,5-dimethyl-3-(2-methyl-5-phenyl-1,2,4-triazol-3-yl)thiophen-2-amine 4,5-dimethyl-3-(2-methyl-5-pheny…

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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) 2.89 7.6 -11.25 1 4 0 55 284.388 2 ↓
Mid Mid (pH 6-8) 3.48 7.52 -10.41 2 4 0 57 284.388 2 ↓

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
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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 = 21438 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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