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Analogs

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Popular Name: ethyl 2-[3-methyl-4-(4-methylphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetate ethyl 2-[3-methyl-4-(4-methylphe…

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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 9.23 -15.5 0 6 0 66 275.308 5 ↓

Analogs

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Popular Name: ethyl 2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetate ethyl 2-(3-methyl-5-oxo-4-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) 0.77 8.55 -15.75 0 6 0 66 261.281 5 ↓

Analogs

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Popular Name: 2-(3-methyl-5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetonitrile 2-(3-methyl-5-oxo-4-phenyl-4,5-d…

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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 7.15 -14.69 0 5 0 64 214.228 2 ↓

Analogs

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Popular Name: (3S)-3-(2-aminoethyl)-4-(4-chlorophenyl)-3H-1,2,4-triazol-5-one (3S)-3-(2-aminoethyl)-4-(4-chlor…

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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 3.5 -57.2 4 5 1 78 239.686 3 ↓
Hi High (pH 8-9.5) 0.14 3.1 -8.05 3 5 0 77 238.678 3 ↓

Analogs

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Popular Name: (3S)-3-(2-aminoethyl)-4-(4-tert-butylphenyl)-3H-1,2,4-triazol-5-one (3S)-3-(2-aminoethyl)-4-(4-tert-…

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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 5.3 -56.47 4 5 1 78 261.349 4 ↓
Hi High (pH 8-9.5) 1.17 4.91 -8.38 3 5 0 77 260.341 4 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-4-(5-chloro-2-methyl-phenyl)-3H-1,2,4-triazol-5-one (3S)-3-(aminomethyl)-4-(5-chloro…

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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 3.69 -54.95 4 5 1 78 239.686 2 ↓
Mid Mid (pH 6-8) 1.15 3.33 -9.29 3 5 0 77 238.678 2 ↓

Analogs

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Popular Name: (3S)-3-(2-aminoethyl)-4-[4-(trifluoromethoxy)phenyl]-3H-1,2,4-triazol-5-one (3S)-3-(2-aminoethyl)-4-[4-(trif…

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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 2.76 -56.87 4 6 1 88 289.237 5 ↓
Hi High (pH 8-9.5) 0.44 2.37 -7.84 3 6 0 86 288.229 5 ↓

Analogs

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Popular Name: (3S)-4-(3,5-dichlorophenyl)-3-methyl-3H-1,2,4-triazol-5-one (3S)-4-(3,5-dichlorophenyl)-3-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) 2.17 5.85 -8.05 1 4 0 51 244.081 1 ↓

Analogs

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Popular Name: (3S)-4-(3-acetylphenyl)-3-propyl-3H-1,2,4-triazol-5-one (3S)-4-(3-acetylphenyl)-3-propyl…

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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 6.79 -17.43 1 5 0 68 245.282 4 ↓

Analogs

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Popular Name: (3S)-3-(2-aminoethyl)-4-(2-ethoxyphenyl)-3H-1,2,4-triazol-5-one (3S)-3-(2-aminoethyl)-4-(2-ethox…

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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) 0.06 3.36 -56.59 4 6 1 88 249.294 5 ↓
Hi High (pH 8-9.5) 0.06 2.96 -11.56 3 6 0 86 248.286 5 ↓

Analogs

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Popular Name: (3S)-4-(2-chloro-6-methyl-phenyl)-3-methyl-3H-1,2,4-triazol-5-one (3S)-4-(2-chloro-6-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) 1.92 6.49 -11.16 1 4 0 51 223.663 1 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-4-(4-tert-butylphenyl)-3H-1,2,4-triazol-5-one (3S)-3-(aminomethyl)-4-(4-tert-b…

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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) 1.37 4.57 -55.13 4 5 1 78 247.322 3 ↓
Mid Mid (pH 6-8) 1.37 4.19 -9.25 3 5 0 77 246.314 3 ↓

Analogs

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Popular Name: (3S)-4-(3-chloro-4-fluoro-phenyl)-3-methyl-3H-1,2,4-triazol-5-one (3S)-4-(3-chloro-4-fluoro-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) 1.45 5.39 -10.4 1 4 0 51 227.626 1 ↓

Analogs

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Popular Name: (3S)-3-(aminomethyl)-4-(2,5-dimethoxyphenyl)-3H-1,2,4-triazol-5-one (3S)-3-(aminomethyl)-4-(2,5-dime…

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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) 0.13 0.99 -54.68 4 7 1 97 251.266 4 ↓
Mid Mid (pH 6-8) 0.13 0.62 -13.17 3 7 0 95 250.258 4 ↓

Analogs

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Popular Name: (3S)-3-(2-aminoethyl)-4-(2,3-dimethylphenyl)-3H-1,2,4-triazol-5-one (3S)-3-(2-aminoethyl)-4-(2,3-dim…

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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) 0.48 4.45 -56.02 4 5 1 78 233.295 3 ↓
Hi High (pH 8-9.5) 0.48 4.06 -9.42 3 5 0 77 232.287 3 ↓

Analogs

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Popular Name: (3S)-4-(4-methoxy-2-methyl-phenyl)-3-(methylaminomethyl)-3H-1,2,4-triazol-5-one (3S)-4-(4-methoxy-2-methyl-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) 0.69 4.4 -49.46 3 6 1 77 249.294 4 ↓
Mid Mid (pH 6-8) 0.69 2.96 -9.35 2 6 0 72 248.286 4 ↓

Analogs

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Popular Name: (3S)-3-(2-aminoethyl)-4-(4-ethoxyphenyl)-3H-1,2,4-triazol-5-one (3S)-3-(2-aminoethyl)-4-(4-ethox…

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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) -0.10 3.2 -56.94 4 6 1 88 249.294 5 ↓
Hi High (pH 8-9.5) -0.10 2.81 -9.25 3 6 0 86 248.286 5 ↓

Analogs

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Popular Name: (3S)-4-(5-chloro-2-methoxy-phenyl)-3-(3-hydroxypropyl)-3H-1,2,4-triazol-5-one (3S)-4-(5-chloro-2-methoxy-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) 1.39 3.02 -13.44 2 6 0 80 283.715 5 ↓

Analogs

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Popular Name: (3S)-4-(2,4-dimethoxyphenyl)-3-[(1S)-1-methoxyethyl]-3H-1,2,4-triazol-5-one (3S)-4-(2,4-dimethoxyphenyl)-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) 1.05 3.26 -12.67 1 7 0 78 279.296 5 ↓

Analogs

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Popular Name: (3S)-4-(2,4-dimethoxyphenyl)-3-[(1R)-1-methoxyethyl]-3H-1,2,4-triazol-5-one (3S)-4-(2,4-dimethoxyphenyl)-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) 1.05 3.26 -11.95 1 7 0 78 279.296 5 ↓

Analogs

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Popular Name: (3S)-4-(3-chloro-4-methoxy-phenyl)-3-methyl-3H-1,2,4-triazol-5-one (3S)-4-(3-chloro-4-methoxy-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) 1.34 4.67 -11.96 1 5 0 60 239.662 2 ↓

Analogs

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Popular Name: (3S)-3-(2-aminoethyl)-4-(2,5-dimethoxyphenyl)-3H-1,2,4-triazol-5-one (3S)-3-(2-aminoethyl)-4-(2,5-dim…

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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) -0.07 1.72 -57.18 4 7 1 97 265.293 5 ↓
Hi High (pH 8-9.5) -0.07 1.33 -12.52 3 7 0 95 264.285 5 ↓

Analogs

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Popular Name: 3-[(3S)-3-(3-hydroxypropyl)-5-oxo-3H-1,2,4-triazol-4-yl]benzoic 3-[(3S)-3-(3-hydroxypropyl)-5-ox…

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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 3.62 -49.17 2 7 -1 111 262.245 5 ↓

Analogs

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Popular Name: (3S)-4-(5-chloro-2-methyl-phenyl)-3-propyl-3H-1,2,4-triazol-5-one (3S)-4-(5-chloro-2-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) 3.02 7.84 -8.96 1 4 0 51 251.717 3 ↓

Analogs

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Popular Name: methyl [2-nitro(phenylsulfonyl)anilino]acetate methyl [2-nitro(phenylsulfonyl)a…

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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) 1.45 6.96 -47.31 1 6 -1 91 246.246 4 ↓

Analogs

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Popular Name: 2-[({2-nitrophenyl}sulfonyl)(phenyl)amino]-N-(1-phenylethyl)acetamide 2-[({2-nitrophenyl}sulfonyl)(phe…

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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 5.29 -51.71 3 5 1 67 253.713 3 ↓
Mid Mid (pH 6-8) 1.31 3.86 -9.53 2 5 0 63 252.705 3 ↓

Analogs

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Popular Name: (3S)-4-(3,4-dichlorophenyl)-3-[(1S)-1-methoxyethyl]-3H-1,2,4-triazol-5-one (3S)-4-(3,4-dichlorophenyl)-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) 2.30 5.45 -9.92 1 5 0 60 288.134 3 ↓

Analogs

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Popular Name: (3S)-4-(3,4-dichlorophenyl)-3-[(1R)-1-methoxyethyl]-3H-1,2,4-triazol-5-one (3S)-4-(3,4-dichlorophenyl)-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) 2.30 5.43 -7.74 1 5 0 60 288.134 3 ↓

Analogs

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Popular Name: 3-(2-aminoethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one 3-(2-aminoethyl)-4-(3,4-dimethox…

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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) -0.68 2.19 -60.93 4 7 1 97 265.293 5 ↓
Hi High (pH 8-9.5) -0.68 1.79 -11.63 3 7 0 95 264.285 5 ↓

Analogs

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Popular Name: 4-(4-ethoxyphenyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one 4-(4-ethoxyphenyl)-3-(3,3,3-trif…

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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 7 -9.83 1 5 0 60 301.268 6 ↓

Analogs

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Popular Name: 3-(aminomethyl)-4-(3,4-dimethoxyphenyl)-1H-1,2,4-triazol-5-one 3-(aminomethyl)-4-(3,4-dimethoxy…

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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) -0.48 1.46 -60.11 4 7 1 97 251.266 4 ↓
Mid Mid (pH 6-8) -0.48 1.08 -12.57 3 7 0 95 250.258 4 ↓

Analogs

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Popular Name: 4-(4-ethylphenyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one 4-(4-ethylphenyl)-3-(3,3,3-trifl…

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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) 2.77 8.21 -9.35 1 4 0 51 285.269 5 ↓

Analogs

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Popular Name: 4-(3,4-dimethoxyphenyl)-3-(3,3,3-trifluoropropyl)-1H-1,2,4-triazol-5-one 4-(3,4-dimethoxyphenyl)-3-(3,3,3…

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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) 1.72 5.98 -12.58 1 6 0 69 317.267 6 ↓

Parameters Provided:

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