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Analogs

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Popular Name: (1S)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(1H-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) 2.57 6.8 -47.63 3 4 1 58 269.781 4 ↓
Mid Mid (pH 6-8) 2.57 6.59 -66.68 2 4 0 56 268.773 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(1H-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) 2.57 6.81 -48.33 3 4 1 58 269.781 4 ↓
Mid Mid (pH 6-8) 2.57 6.6 -69.4 2 4 0 56 268.773 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(1H-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) 2.94 7.65 -46.28 3 4 1 58 283.808 5 ↓
Mid Mid (pH 6-8) 2.94 7.44 -64.93 2 4 0 56 282.8 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(1H-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) 2.94 7.65 -46.96 3 4 1 58 283.808 5 ↓
Mid Mid (pH 6-8) 2.94 7.43 -67.42 2 4 0 56 282.8 5 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-(1H-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) 3.45 8.41 -47.19 3 4 1 58 297.835 6 ↓
Mid Mid (pH 6-8) 3.45 8.21 -65.4 2 4 0 56 296.827 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-(1H-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) 3.45 8.41 -47.88 3 4 1 58 297.835 6 ↓
Mid Mid (pH 6-8) 3.45 8.2 -67.91 2 4 0 56 296.827 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-chloro-4-(1H-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) 0.31 5.04 -53.33 4 4 1 69 255.754 3 ↓
Mid Mid (pH 6-8) 0.31 4.83 -72.65 3 4 0 68 254.746 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-chloro-4-(1H-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) 0.31 5.03 -54.18 4 4 1 69 255.754 3 ↓
Mid Mid (pH 6-8) 0.31 4.82 -75.67 3 4 0 68 254.746 3 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-(1H-1,2,4-tria…

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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) 2.70 6.86 -47.59 3 4 1 58 314.232 4 ↓
Mid Mid (pH 6-8) 2.70 6.67 -66.23 2 4 0 56 313.224 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-(1H-1,2,4-tria…

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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) 2.70 6.88 -48.34 3 4 1 58 314.232 4 ↓
Mid Mid (pH 6-8) 2.70 6.68 -68.9 2 4 0 56 313.224 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-(1H-1,2,4-tria…

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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) 3.07 7.71 -46.3 3 4 1 58 328.259 5 ↓
Mid Mid (pH 6-8) 3.07 7.52 -64.52 2 4 0 56 327.251 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-(1H-1,2,4-tria…

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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) 3.07 7.7 -46.92 3 4 1 58 328.259 5 ↓
Mid Mid (pH 6-8) 3.07 7.52 -66.89 2 4 0 56 327.251 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-(1H-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) 3.58 8.47 -47.17 3 4 1 58 342.286 6 ↓
Mid Mid (pH 6-8) 3.58 8.28 -64.92 2 4 0 56 341.278 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-(1H-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) 3.58 8.48 -47.9 3 4 1 58 342.286 6 ↓
Mid Mid (pH 6-8) 3.58 8.28 -67.42 2 4 0 56 341.278 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (1S)-1-[3-bromo-4-(1H-1,2,4-tria…

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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 5.1 -53.32 4 4 1 69 300.205 3 ↓
Mid Mid (pH 6-8) 0.44 4.91 -72.17 3 4 0 68 299.197 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]ethanamine (1R)-1-[3-bromo-4-(1H-1,2,4-tria…

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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 5.1 -54.14 4 4 1 69 300.205 3 ↓
Mid Mid (pH 6-8) 0.44 4.9 -75.19 3 4 0 68 299.197 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-[(5-methyl-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) 2.65 6.67 -46.4 3 4 1 58 283.808 4 ↓
Hi High (pH 8-9.5) 2.65 6.47 -65.35 2 4 0 56 282.8 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-[(5-methyl-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) 2.65 6.68 -47.09 3 4 1 58 283.808 4 ↓
Hi High (pH 8-9.5) 2.65 6.47 -68.34 2 4 0 56 282.8 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-[(5-methyl-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) 3.03 7.53 -47.07 3 4 1 58 297.835 5 ↓
Hi High (pH 8-9.5) 3.03 7.33 -66.29 2 4 0 56 296.827 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-[(5-methyl-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) 3.03 7.52 -47.63 3 4 1 58 297.835 5 ↓
Hi High (pH 8-9.5) 3.03 7.32 -68.78 2 4 0 56 296.827 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-[(5-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) 3.53 8.29 -48.01 3 4 1 58 311.862 6 ↓
Hi High (pH 8-9.5) 3.53 8.08 -66.72 2 4 0 56 310.854 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-[(5-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) 3.53 8.28 -48.6 3 4 1 58 311.862 6 ↓
Hi High (pH 8-9.5) 3.53 8.09 -69.23 2 4 0 56 310.854 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1R)-1-[3-chloro-4-[(5-methyl-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) 0.40 4.9 -52.01 4 4 1 69 269.781 3 ↓
Hi High (pH 8-9.5) 0.40 4.7 -70.96 3 4 0 68 268.773 3 ↓
Hi High (pH 8-9.5) 0.40 4.61 -7.24 3 4 0 68 268.773 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1S)-1-[3-chloro-4-[(5-methyl-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) 0.40 4.9 -52.71 4 4 1 69 269.781 3 ↓
Hi High (pH 8-9.5) 0.40 4.57 -7.32 3 4 0 68 268.773 3 ↓
Hi High (pH 8-9.5) 0.40 4.7 -74.29 3 4 0 68 268.773 3 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-4-[(5-methyl-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) 2.79 6.74 -46.23 3 4 1 58 328.259 4 ↓
Hi High (pH 8-9.5) 2.79 5.57 -7.15 2 4 0 54 327.251 4 ↓
Hi High (pH 8-9.5) 2.79 6.54 -64.68 2 4 0 56 327.251 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-4-[(5-methyl-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) 2.79 6.75 -46.93 3 4 1 58 328.259 4 ↓
Hi High (pH 8-9.5) 2.79 6.55 -67.66 2 4 0 56 327.251 4 ↓
Hi High (pH 8-9.5) 2.79 5.57 -6.62 2 4 0 54 327.251 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-4-[(5-methyl-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) 3.16 7.61 -47.03 3 4 1 58 342.286 5 ↓
Hi High (pH 8-9.5) 3.16 7.41 -65.75 2 4 0 56 341.278 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-4-[(5-methyl-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) 3.16 7.6 -47.59 3 4 1 58 342.286 5 ↓
Hi High (pH 8-9.5) 3.16 7.39 -68.17 2 4 0 56 341.278 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1S)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-[(5-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) 3.66 8.37 -47.93 3 4 1 58 356.313 6 ↓
Hi High (pH 8-9.5) 3.66 8.17 -66.11 2 4 0 56 355.305 6 ↓

Analogs

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Popular Name: N-[(1R)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-[(5-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) 3.66 8.35 -48.51 3 4 1 58 356.313 6 ↓
Hi High (pH 8-9.5) 3.66 8.15 -68.69 2 4 0 56 355.305 6 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1R)-1-[3-bromo-4-[(5-methyl-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) 0.53 4.97 -51.75 4 4 1 69 314.232 3 ↓
Hi High (pH 8-9.5) 0.53 4.67 -7.09 3 4 0 68 313.224 3 ↓
Hi High (pH 8-9.5) 0.53 4.77 -70.28 3 4 0 68 313.224 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-bromo-4-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine (1S)-1-[3-bromo-4-[(5-methyl-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) 0.53 4.97 -52.5 4 4 1 69 314.232 3 ↓
Hi High (pH 8-9.5) 0.53 4.64 -7.17 3 4 0 68 313.224 3 ↓
Hi High (pH 8-9.5) 0.53 4.77 -73.64 3 4 0 68 313.224 3 ↓

Analogs

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Popular Name: 2-methyl-5-(1H-1,2,4-triazol-5-ylsulfanyl)aniline 2-methyl-5-(1H-1,2,4-triazol-5-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) 1.70 4.47 -6.81 3 4 0 68 206.274 2 ↓
Hi High (pH 8-9.5) 1.70 4.26 -42.53 2 4 -1 66 205.266 2 ↓

Analogs

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Popular Name: 2-methyl-5-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]aniline 2-methyl-5-[(5-methyl-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) 1.79 4.35 -7.31 3 4 0 68 220.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-nitro-2-(1H-1,2,4-triazol-5-ylsulfanyl)aniline 5-nitro-2-(1H-1,2,4-triazol-5-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) 1.21 4.47 -8.9 3 7 0 113 237.244 3 ↓
Mid Mid (pH 6-8) 1.21 4.28 -35.13 2 7 -1 112 236.236 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-5-nitro-aniline 2-[(5-methyl-4H-1,2,4-triazol-3-…

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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 4.36 -9.09 3 7 0 113 251.271 3 ↓
Hi High (pH 8-9.5) 1.30 4.16 -36.87 2 7 -1 112 250.263 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine [5-chloro-2-(1H-1,2,4-triazol-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) 1.63 3.98 -46.18 4 4 1 69 241.727 3 ↓
Hi High (pH 8-9.5) 1.63 3.78 -46.99 3 4 0 68 240.719 3 ↓
Hi High (pH 8-9.5) 1.63 3.39 -36.77 2 4 -1 66 239.711 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [5-chloro-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine [5-chloro-2-[(5-methyl-4H-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) 1.72 3.86 -46.26 4 4 1 69 255.754 3 ↓
Hi High (pH 8-9.5) 1.72 3.38 -8.6 3 4 0 68 254.746 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzonitrile 5-chloro-2-(1H-1,2,4-triazol-5-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) 2.20 6.61 -8.87 1 4 0 65 236.687 2 ↓
Hi High (pH 8-9.5) 2.20 6.41 -41.42 0 4 -1 64 235.679 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzonitrile 5-chloro-2-[(5-methyl-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) 2.29 6.5 -9.36 1 4 0 65 250.714 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamidine 5-chloro-2-(1H-1,2,4-triazol-5-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) 0.84 3.79 -33.32 5 5 1 93 254.726 3 ↓
Hi High (pH 8-9.5) 0.84 3.58 -31.31 4 5 0 91 253.718 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamidine 5-chloro-2-[(5-methyl-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) 0.92 3.67 -33.61 5 5 1 93 268.753 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-(1H-1,2,4-triazol-5-ylsulfanyl)benzamidine 5-chloro-N'-hydroxy-2-(1H-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) 0.76 2.72 -9.96 4 6 0 100 269.717 3 ↓
Hi High (pH 8-9.5) 0.76 2.51 -41.45 3 6 -1 98 268.709 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-N'-hydroxy-2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamidine 5-chloro-N'-hydroxy-2-[(5-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) 0.85 3.13 -9.27 4 6 0 100 283.744 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-6-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methanamine [2-chloro-6-(1H-1,2,4-triazol-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) 1.61 3.88 -41.02 4 4 1 69 241.727 3 ↓
Hi High (pH 8-9.5) 1.61 3.48 -6.38 3 4 0 68 240.719 3 ↓
Hi High (pH 8-9.5) 1.61 3.68 -43.8 3 4 0 68 240.719 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-chloro-6-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine [2-chloro-6-[(5-methyl-4H-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) 1.70 3.76 -41.09 4 4 1 69 255.754 3 ↓
Hi High (pH 8-9.5) 1.70 3.3 -9.25 3 4 0 68 254.746 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzamidine 2-chloro-6-(1H-1,2,4-triazol-5-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) 0.81 3.46 -30.61 5 5 1 93 254.726 3 ↓
Hi High (pH 8-9.5) 0.81 3.25 -29.94 4 5 0 91 253.718 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-(1H-1,2,4-triazol-5-ylsulfanyl)benzamidine 2-chloro-N'-hydroxy-6-(1H-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) 0.74 2.48 -8.84 4 6 0 100 269.717 3 ↓
Hi High (pH 8-9.5) 0.74 2.19 -38.63 3 6 -1 98 268.709 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-6-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamidine 2-chloro-6-[(5-methyl-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) 0.90 3.34 -30.75 5 5 1 93 268.753 3 ↓
Hi High (pH 8-9.5) 0.90 3.13 -30.65 4 5 0 91 267.745 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-chloro-N'-hydroxy-6-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamidine 2-chloro-N'-hydroxy-6-[(5-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) 0.83 2.26 -11.02 4 6 0 100 283.744 3 ↓
Hi High (pH 8-9.5) 0.83 2.05 -47.17 3 6 -1 98 282.736 3 ↓

Parameters Provided:

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filter.purchasability = annotated
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Structural Results Found: (before additional filtering)

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