UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: N-(2-ethoxyethyl)-2-[[5-(3-nitrophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(2-ethoxyethyl)-2-[[5-(3-nitro…

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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) 1.83 5.64 -15.21 2 9 0 126 351.388 9 ↓
Mid Mid (pH 6-8) 1.83 5.44 -45.89 1 9 -1 124 350.38 9 ↓

Analogs

7150596
7150596
7113678
7113678

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Popular Name: 2-[[5-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-propanamide 2-[[5-(4-ethylphenyl)-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) 2.61 8.15 -10.13 1 5 0 62 304.419 5 ↓
Hi High (pH 8-9.5) 2.61 7.8 -48.03 0 5 -1 60 303.411 5 ↓

Analogs

7113678
7113678
7150593
7150593

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Popular Name: 2-[[5-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-propanamide 2-[[5-(4-ethylphenyl)-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) 2.61 8.17 -10.07 1 5 0 62 304.419 5 ↓
Hi High (pH 8-9.5) 2.61 7.8 -47.81 0 5 -1 60 303.411 5 ↓

Analogs

7150646
7150646

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Popular Name: N-ethyl-2-[[5-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]propanamide N-ethyl-2-[[5-(4-ethylphenyl)-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) 3.19 7.14 -9.71 2 5 0 71 304.419 6 ↓
Hi High (pH 8-9.5) 3.19 6.8 -47.18 1 5 -1 69 303.411 6 ↓

Analogs

7150643
7150643

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Popular Name: N-ethyl-2-[[5-(4-ethylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]propanamide N-ethyl-2-[[5-(4-ethylphenyl)-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) 3.19 7.14 -9.69 2 5 0 71 304.419 6 ↓
Hi High (pH 8-9.5) 3.19 6.79 -47.01 1 5 -1 69 303.411 6 ↓

Analogs

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Popular Name: 5-(2-bromo-5-methoxy-phenyl)-4H-1,2,4-triazol-3-amine 5-(2-bromo-5-methoxy-phenyl)-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) 2.11 5.36 -9.6 3 5 0 77 269.102 2 ↓

Analogs

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Popular Name: 3-fluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 3-fluoro-2-(5-methyl-1H-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) 1.15 3.94 -7.19 3 4 0 68 192.197 1 ↓

Analogs

37781620
37781620

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Popular Name: 2-chloro-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2-chloro-5-(5-methyl-1H-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) 1.68 3.65 -6.58 3 4 0 68 208.652 1 ↓

Analogs

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Popular Name: 4-fluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 4-fluoro-2-(5-methyl-1H-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) 1.17 3.9 -6.43 3 4 0 68 192.197 1 ↓

Analogs

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Popular Name: 4-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 4-methyl-2-(5-methyl-1H-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) 1.46 4.5 -6.45 3 4 0 68 188.234 1 ↓

Analogs

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Popular Name: 2-methyl-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2-methyl-6-(5-methyl-1H-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) 1.43 3.92 -8.94 3 4 0 68 188.234 1 ↓

Analogs

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Popular Name: 4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 4-chloro-2-(5-methyl-1H-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) 1.68 4.34 -5.9 3 4 0 68 208.652 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 5-chloro-2-(5-methyl-1H-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) 1.68 4.35 -5.88 3 4 0 68 208.652 1 ↓

Analogs

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Popular Name: 2-(5-methyl-1H-1,2,4-triazol-3-yl)-4-nitro-aniline 2-(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) 0.96 4.53 -9.42 3 7 0 113 219.204 2 ↓

Analogs

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Popular Name: 2-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2-methyl-4-(5-methyl-1H-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) 1.46 3.83 -8.12 3 4 0 68 188.234 1 ↓
Lo Low (pH 4.5-6) 1.46 4.25 -27.45 4 4 1 69 189.242 1 ↓
Lo Low (pH 4.5-6) 1.46 4.29 -31.26 4 4 1 69 189.242 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-fluoro-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 5-fluoro-2-(5-methyl-1H-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) 1.17 3.9 -6.21 3 4 0 68 192.197 1 ↓

Analogs

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Popular Name: 4,5-dimethoxy-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 4,5-dimethoxy-2-(5-methyl-1H-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) 0.65 2.26 -11.45 3 6 0 86 234.259 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2-methyl-5-(5-methyl-1H-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) 1.46 3.86 -9.66 3 4 0 68 188.234 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-methyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline N-methyl-2-(5-methyl-1H-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) 1.40 4.78 -6.88 2 4 0 54 188.234 2 ↓

Analogs

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Popular Name: 2,4-dichloro-6-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2,4-dichloro-6-(5-methyl-1H-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) 2.29 4.91 -4.83 3 4 0 68 243.097 1 ↓

Analogs

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Popular Name: 2-chloro-5-methoxy-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2-chloro-5-methoxy-4-(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) 1.67 3.35 -9.13 3 5 0 77 238.678 2 ↓
Lo Low (pH 4.5-6) 1.67 3.45 -26.34 4 5 1 78 239.686 2 ↓
Lo Low (pH 4.5-6) 1.67 3.69 -31.54 4 5 1 78 239.686 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]ethanamine 2-[4-(5-methyl-1H-1,2,4-triazol-…

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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 4 -53.85 4 4 1 69 203.269 3 ↓

Analogs

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Popular Name: 4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitro-aniline 4-(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) 0.96 3.96 -12.86 3 7 0 113 219.204 2 ↓
Lo Low (pH 4.5-6) 0.96 4.39 -38.44 4 7 1 115 220.212 2 ↓
Lo Low (pH 4.5-6) 0.96 4.43 -42.74 4 7 1 115 220.212 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(5-methyl-1H-1,2,4-triazol-3-yl)anilino]ethanol 2-[4-(5-methyl-1H-1,2,4-triazol-…

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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) 0.82 1.48 -9.34 3 5 0 74 218.26 4 ↓

Analogs

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Popular Name: 2-fluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2-fluoro-5-(5-methyl-1H-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) 1.17 3.15 -7.03 3 4 0 68 192.197 1 ↓

Analogs

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Popular Name: 4-fluoro-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 4-fluoro-3-(5-methyl-1H-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) 0.76 3.17 -7.79 3 4 0 68 192.197 1 ↓

Analogs

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Popular Name: 2-amino-5-(5-methyl-1H-1,2,4-triazol-3-yl)phenol 2-amino-5-(5-methyl-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) 0.79 0.33 -9.59 4 5 0 88 190.206 1 ↓
Lo Low (pH 4.5-6) 0.79 0.77 -29.78 5 5 1 89 191.214 1 ↓
Lo Low (pH 4.5-6) 0.79 0.79 -33.95 5 5 1 89 191.214 1 ↓

Analogs

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Popular Name: 2,4-difluoro-5-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 2,4-difluoro-5-(5-methyl-1H-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) 1.26 3.26 -5.98 3 4 0 68 210.187 1 ↓

Analogs

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Popular Name: 4-chloro-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 4-chloro-3-(5-methyl-1H-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) 1.28 3.92 -8.58 3 4 0 68 208.652 1 ↓

Analogs

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Popular Name: 1-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]methanamine 1-[3-(5-methyl-4H-1,2,4-triazol-…

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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 3.24 -49.91 4 4 1 69 189.242 2 ↓

Analogs

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Popular Name: 5-bromo-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline 5-bromo-2-(5-methyl-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) 1.82 3.76 -7.5 3 4 0 68 253.103 1 ↓

Analogs

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Popular Name: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline 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) 1.50 4.08 -9.15 3 4 0 68 242.204 2 ↓

Analogs

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Popular Name: 2,4-dichloro-6-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline 2,4-dichloro-6-(5-ethyl-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) 2.86 4.85 -6.13 3 4 0 68 257.124 2 ↓

Analogs

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Popular Name: 2-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]ethanamine 2-[4-(5-ethyl-1H-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) 1.15 4.61 -53.6 4 4 1 69 217.296 4 ↓

Analogs

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Popular Name: 4-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-nitro-aniline 4-(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) 1.54 4.63 -11.45 3 7 0 113 233.231 3 ↓

Analogs

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Popular Name: 2-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)anilino]ethanol 2-[4-(5-ethyl-1H-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) 1.39 2.13 -10.52 3 5 0 74 232.287 5 ↓

Analogs

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Popular Name: 5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2-fluoro-aniline 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) 1.74 3.76 -6.82 3 4 0 68 206.224 2 ↓

Analogs

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Popular Name: 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-aniline 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) 1.34 3.78 -7.57 3 4 0 68 206.224 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-amino-5-(5-ethyl-1H-1,2,4-triazol-3-yl)phenol 2-amino-5-(5-ethyl-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) 1.36 0.93 -9.39 4 5 0 88 204.233 2 ↓
Lo Low (pH 4.5-6) 1.36 1.39 -29.5 5 5 1 89 205.241 2 ↓
Lo Low (pH 4.5-6) 1.36 1.4 -32.38 5 5 1 89 205.241 2 ↓

Analogs

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Popular Name: 5-(5-ethyl-1H-1,2,4-triazol-3-yl)-2,4-difluoro-aniline 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) 1.83 3.87 -5.74 3 4 0 68 224.214 2 ↓

Analogs

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Popular Name: 4-chloro-3-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline 4-chloro-3-(5-ethyl-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) 1.85 4.53 -8.39 3 4 0 68 222.679 2 ↓

Analogs

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Popular Name: [3-(5-ethyl-1H-1,2,4-triazol-3-yl)phenyl]methanamine [3-(5-ethyl-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) 1.33 3.88 -49.36 4 4 1 69 203.269 3 ↓

Analogs

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Popular Name: 5-bromo-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline 5-bromo-2-(5-ethyl-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) 2.39 4.4 -6.9 3 4 0 68 267.13 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(5-ethyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline 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) 2.07 4.72 -8.61 3 4 0 68 256.231 3 ↓

Analogs

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Popular Name: 2-chloro-5-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline 2-chloro-5-(5-ethyl-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) 2.26 4.26 -6.37 3 4 0 68 222.679 2 ↓

Analogs

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Popular Name: 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-fluoro-aniline 2-(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) 1.74 4.5 -6.18 3 4 0 68 206.224 2 ↓

Analogs

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Popular Name: 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-4-methyl-aniline 2-(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) 2.03 5.1 -6.19 3 4 0 68 202.261 2 ↓

Analogs

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Popular Name: 2-(5-ethyl-1H-1,2,4-triazol-3-yl)-6-methyl-aniline 2-(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) 2.00 5.22 -6.34 3 4 0 68 202.261 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline 4-chloro-2-(5-ethyl-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) 2.26 4.95 -5.69 3 4 0 68 222.679 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-chloro-2-(5-ethyl-1H-1,2,4-triazol-3-yl)aniline 5-chloro-2-(5-ethyl-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) 2.26 4.96 -5.66 3 4 0 68 222.679 2 ↓

Parameters Provided:

ring.id = 1709
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 = 1709 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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