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    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2,4,6-trimethylphenyl)methyl]-1,2,4-triazol-3-amine 1-[(2,4,6-trimethylphenyl)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) 2.06 8.84 -9.34 2 4 0 57 216.288 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2,5-difluorophenyl)methyl]-1,2,4-triazole-3-carbonitrile 1-[(2,5-difluorophenyl)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) 1.17 7.09 -13.26 0 4 0 55 220.182 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 4-chloro-3-(1H-1,2,4-triazol-1-ylmethyl)aniline 4-chloro-3-(1H-1,2,4-triazol-1-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) 0.74 5.86 -7.59 2 4 0 57 208.652 2 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(2-chloro-5-nitro-phenyl)methyl]-1,2,4-triazole 1-[(2-chloro-5-nitro-phenyl)meth…

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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) 1.62 8.7 -10.33 0 6 0 77 238.634 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-3-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (2R)-3-chloro-2-methyl-N-[4-(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) 1.58 8.49 -12.97 1 5 0 60 278.743 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-3-chloro-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (2S)-3-chloro-2-methyl-N-[4-(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) 1.58 8.5 -12.98 1 5 0 60 278.743 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-3-chloro-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (2R)-3-chloro-2-methyl-N-[3-(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) 1.56 8.49 -12.14 1 5 0 60 278.743 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-3-chloro-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (2S)-3-chloro-2-methyl-N-[3-(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) 1.56 8.5 -12.25 1 5 0 60 278.743 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(5-methoxypentyl)-N'-[3-(1,2,4-triazol-1-ylmethyl)phenyl]oxamide N-(5-methoxypentyl)-N'-[3-(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) 0.35 6.35 -13.07 2 8 0 98 345.403 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-(5-methoxypentyl)-N'-[2-(1,2,4-triazol-1-ylmethyl)phenyl]oxamide N-(5-methoxypentyl)-N'-[2-(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) 0.32 6.67 -14.13 2 8 0 98 345.403 10 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[(4-fluorophenyl)methyl]-1,2,4-triazole-3-carboxamide 1-[(4-fluorophenyl)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) 0.14 3.64 -16.6 2 5 0 74 220.207 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[1-[(3-bromophenyl)methyl]-1,2,4-triazol-3-yl]-2-ethoxy-acetamide N-[1-[(3-bromophenyl)methyl]-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) 1.70 10.07 -18.91 1 6 0 69 339.193 6 ↓
    Hi High (pH 8-9.5) 1.88 7.43 -55.19 0 6 -1 75 338.185 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(ethylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide 3-(ethylamino)-N-[4-(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) 0.31 7.36 -50.49 3 6 1 76 274.348 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(ethylamino)-2-methyl-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide 2-(ethylamino)-2-methyl-N-[4-(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) 1.20 7.78 -49.18 3 6 1 76 288.375 6 ↓
    Hi High (pH 8-9.5) 1.20 6.56 -13.57 2 6 0 72 287.367 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 3-(ethylamino)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide 3-(ethylamino)-N-[3-(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) 0.29 7.36 -50.78 3 6 1 76 274.348 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-(ethylamino)-2-methyl-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide 2-(ethylamino)-2-methyl-N-[3-(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) 1.18 7.77 -49.56 3 6 1 76 288.375 6 ↓
    Hi High (pH 8-9.5) 1.18 6.56 -12.68 2 6 0 72 287.367 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-2-(methylamino)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide 2-methyl-2-(methylamino)-N-[4-(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) 0.83 6.95 -51.26 3 6 1 76 274.348 5 ↓
    Hi High (pH 8-9.5) 0.83 5.72 -12.32 2 6 0 72 273.34 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 2-methyl-2-(methylamino)-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide 2-methyl-2-(methylamino)-N-[3-(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) 0.80 6.95 -51.68 3 6 1 76 274.348 5 ↓
    Hi High (pH 8-9.5) 0.80 5.72 -11.43 2 6 0 72 273.34 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (2S)-2-bromo-N-[4-(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) 1.84 8.58 -13.45 1 5 0 60 323.194 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-bromo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (2R)-2-bromo-N-[4-(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) 1.84 8.58 -13.74 1 5 0 60 323.194 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (2S)-2-bromo-N-[3-(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) 1.81 8.58 -12.52 1 5 0 60 323.194 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-bromo-N-[3-(1,2,4-triazol-1-ylmethyl)phenyl]butanamide (2R)-2-bromo-N-[3-(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) 1.81 8.58 -13.05 1 5 0 60 323.194 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-butyl-3-[1-(3,4-dichlorobenzyl)-1,2,4-triazol-3-yl]thiourea 1-butyl-3-[1-(3,4-dichlorobenzyl…

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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) 4.14 -1.28 -17.34 2 5 0 54 358.298 8 ↓

    Analogs

    6326579
    6326579
    6650049
    6650049

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[1-(2-chlorobenzyl)-1,2,4-triazol-3-yl]-3-(3-methoxypropyl)thiourea 1-[1-(2-chlorobenzyl)-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) 2.31 -1.98 -15.36 2 6 0 64 339.852 9 ↓

    Analogs

    6326588
    6326588
    13497573
    13497573

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-butyl-3-[1-[3-(trifluoromethyl)benzyl]-1,2,4-triazol-3-yl]thiourea 1-butyl-3-[1-[3-(trifluoromethyl…

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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) 3.73 1.18 -16.86 2 5 0 54 357.405 9 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3-chlorobenzyl)-3-nitro-1,2,4-triazole 1-(3-chlorobenzyl)-3-nitro-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) 1.99 10.37 -14.49 0 6 0 77 238.634 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-(3,4-dichlorobenzyl)-3-nitro-1,2,4-triazole 1-(3,4-dichlorobenzyl)-3-nitro-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) 2.62 2.04 -16.3 0 6 0 76 273.079 3 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%


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    Popular Name:

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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) 2.21 8.36 -17.7 1 6 0 77 312.37 7 ↓
    Hi High (pH 8-9.5) 2.21 8.37 -50.02 0 6 -1 79 311.362 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]butane-1-sulfonamide N-[1-[(3-chlorophenyl)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) 2.70 8.81 -16.53 1 6 0 77 328.825 7 ↓
    Hi High (pH 8-9.5) 2.70 8.79 -49.37 0 6 -1 79 327.817 7 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-N-methyl-methanamine 1-[3-[(3,5-dimethyl-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) 0.76 7.15 -41.88 2 4 1 47 231.323 4 ↓
    Hi High (pH 8-9.5) 0.76 5.71 -10.13 1 4 0 43 230.315 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine N-[[3-[(3,5-dimethyl-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) 1.14 8.01 -41.1 2 4 1 47 245.35 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]propan-1-amine N-[[3-[(3,5-dimethyl-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) 1.64 8.76 -41.86 2 4 1 47 259.377 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]propan-2-amine N-[[3-[(3,5-dimethyl-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) 1.44 8.54 -39.76 2 4 1 47 259.377 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]-2-methyl-propan-2-amine N-[[3-[(3,5-dimethyl-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) 1.95 8.97 -38.06 2 4 1 47 273.404 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]-2-methyl-propan-1-amine N-[[3-[(3,5-dimethyl-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) 1.89 9.46 -41.9 2 4 1 47 273.404 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[4-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine N-[[4-[(3,5-dimethyl-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) 1.16 8.02 -45.15 2 4 1 47 245.35 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: 1-[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]-N-methyl-methanamine 1-[2-[(3,5-dimethyl-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) 0.74 7.21 -40.75 2 4 1 47 231.323 4 ↓
    Hi High (pH 8-9.5) 0.74 5.76 -9.21 1 4 0 43 230.315 4 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]ethanamine N-[[2-[(3,5-dimethyl-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) 1.12 8.34 -51.07 2 4 1 47 245.35 5 ↓
    Hi High (pH 8-9.5) 1.12 6.96 -8.32 1 4 0 43 244.342 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]propan-1-amine N-[[2-[(3,5-dimethyl-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) 1.62 9.09 -51.94 2 4 1 47 259.377 6 ↓
    Hi High (pH 8-9.5) 1.62 7.72 -8.21 1 4 0 43 258.369 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]propan-2-amine N-[[2-[(3,5-dimethyl-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) 1.41 8.61 -37.7 2 4 1 47 259.377 5 ↓
    Hi High (pH 8-9.5) 1.41 7.39 -8.85 1 4 0 43 258.369 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[[2-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]phenyl]methyl]-2-methyl-propan-2-amine N-[[2-[(3,5-dimethyl-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) 1.93 9.01 -36.23 2 4 1 47 273.404 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-ethyl-2-phenyl-ethanamine (2R)-2-(3,5-dimethyl-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) 1.03 8.02 -44.94 2 4 1 47 245.35 5 ↓
    Hi High (pH 8-9.5) 1.03 6.76 -8.91 1 4 0 43 244.342 5 ↓
    Lo Low (pH 4.5-6) 1.03 8.46 -96.55 3 4 2 49 246.358 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: (2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-ethyl-2-phenyl-ethanamine (2S)-2-(3,5-dimethyl-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) 1.03 8.2 -44.04 2 4 1 47 245.35 5 ↓
    Hi High (pH 8-9.5) 1.03 6.65 -7.54 1 4 0 43 244.342 5 ↓
    Lo Low (pH 4.5-6) 1.03 8.63 -101.58 3 4 2 49 246.358 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenyl-ethyl]propan-1-amine N-[(2R)-2-(3,5-dimethyl-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) 1.53 8.77 -45.86 2 4 1 47 259.377 6 ↓
    Hi High (pH 8-9.5) 1.53 7.53 -8.84 1 4 0 43 258.369 6 ↓
    Lo Low (pH 4.5-6) 1.53 9.39 -103.49 3 4 2 49 260.385 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenyl-ethyl]propan-1-amine N-[(2S)-2-(3,5-dimethyl-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) 1.53 8.76 -45.6 2 4 1 47 259.377 6 ↓
    Hi High (pH 8-9.5) 1.53 7.41 -7.43 1 4 0 43 258.369 6 ↓
    Lo Low (pH 4.5-6) 1.53 9.38 -103.56 3 4 2 49 260.385 6 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenyl-ethyl]propan-2-amine N-[(2R)-2-(3,5-dimethyl-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 8.54 -43.08 2 4 1 47 259.377 5 ↓
    Hi High (pH 8-9.5) 1.68 7.35 -7.3 1 4 0 43 258.369 5 ↓
    Lo Low (pH 4.5-6) 1.68 8.98 -94.9 3 4 2 49 260.385 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenyl-ethyl]propan-2-amine N-[(2S)-2-(3,5-dimethyl-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 8.55 -43.96 2 4 1 47 259.377 5 ↓
    Hi High (pH 8-9.5) 1.68 7.55 -6.79 1 4 0 43 258.369 5 ↓
    Lo Low (pH 4.5-6) 1.68 8.98 -96.07 3 4 2 49 260.385 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenyl-ethyl]-2-methyl-propan-2-amine N-[(2R)-2-(3,5-dimethyl-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) 2.19 8.96 -41.98 2 4 1 47 273.404 5 ↓
    Hi High (pH 8-9.5) 2.19 7.78 -8.92 1 4 0 43 272.396 5 ↓
    Lo Low (pH 4.5-6) 2.19 9.39 -94.03 3 4 2 49 274.412 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2S)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenyl-ethyl]-2-methyl-propan-2-amine N-[(2S)-2-(3,5-dimethyl-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) 2.19 8.97 -42.18 2 4 1 47 273.404 5 ↓
    Hi High (pH 8-9.5) 2.19 7.93 -6.64 1 4 0 43 272.396 5 ↓
    Lo Low (pH 4.5-6) 2.19 9.4 -94.19 3 4 2 49 274.412 5 ↓

    Analogs

    Draw Identity 99% 90% 80% 70%

    Popular Name: N-[(2R)-2-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-phenyl-ethyl]-2-methyl-propan-1-amine N-[(2R)-2-(3,5-dimethyl-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) 1.77 9.64 -44.32 2 4 1 47 273.404 6 ↓
    Hi High (pH 8-9.5) 1.77 8.11 -7.36 1 4 0 43 272.396 6 ↓
    Lo Low (pH 4.5-6) 1.77 9.88 -98.5 3 4 2 49 274.412 6 ↓

    Parameters Provided:

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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 = 39146 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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    //zinc12.docking.org/results/combination?ring.id=39146&filter.purchasability=annotated

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