UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: benzyl benzyl

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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) 1.42 1.55 -35.6 1 7 -1 108 292.296 6 ↓

Analogs

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Popular Name: 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[(4-hydroxy-3-methoxy-5-nitro-phenyl)methyleneamino] 2-[(3,5-dioxo-2H-1,2,4-triazin-6…

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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) 0.50 -2.16 -51.61 3 13 -1 198 395.333 7 ↓
Mid Mid (pH 6-8) 0.50 -1.1 -94.92 2 13 -2 201 394.325 7 ↓

Analogs

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Popular Name: 3,5-dioxo-2H-1,2,4-triazine-6-sulfonic 3,5-dioxo-2H-1,2,4-triazine-6-su…

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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) -3.48 -8.26 -92.22 1 8 -2 139 191.124 1 ↓
Lo Low (pH 4.5-6) -3.93 -6.76 -37.74 2 8 -1 136 192.132 1 ↓

Analogs

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Popular Name: 3-(isobutylamino)-6-methyl-4H-1,2,4-triazin-5-one 3-(isobutylamino)-6-methyl-4H-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) 0.67 -1 -7.7 2 5 0 71 182.227 3 ↓

Analogs

8717784
8717784

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Popular Name: 3-[(N'E)-N'-[[4-[(5S)-3,5-diphenyl-4,5-dihydropyrazol-1-yl]phenyl]methylene]hydrazino]-6-methyl-4H-1 3-[(N'E)-N'-[[4-[(5S)-3,5-diphen…

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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) 4.30 0.01 -17.58 2 8 0 99 449.518 6 ↓

Analogs

1282225
1282225

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Popular Name: 2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide 2-[(5-oxo-6-phenyl-4H-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) 2.80 -1.97 -11.47 2 6 0 88 366.446 6 ↓

Analogs

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Popular Name: N-(2-furylmethyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide N-(2-furylmethyl)-2-[(5-oxo-6-ph…

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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 -2.21 -11.98 2 7 0 101 342.38 6 ↓

Analogs

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Popular Name: N-(3-acetylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide N-(3-acetylphenyl)-2-[(5-oxo-6-p…

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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) 2.41 -1.53 -20.11 2 7 0 105 380.429 6 ↓

Analogs

5045317
5045317

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Popular Name: N-(4-tert-butylphenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide N-(4-tert-butylphenyl)-2-[(5-oxo…

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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) 2.16 -1.12 -11.08 2 6 0 88 318.402 5 ↓

Analogs

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Popular Name: N-(2-chloro-4,6-dimethyl-phenyl)-2-[(5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide N-(2-chloro-4,6-dimethyl-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) 1.88 -1.32 -11.43 2 6 0 88 324.793 4 ↓

Analogs

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Popular Name: 3-(1,3-benzodioxol-5-ylmethylamino)-4H-1,2,4-triazin-5-one 3-(1,3-benzodioxol-5-ylmethylami…

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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) 0.20 3.16 -11.64 2 7 0 89 246.226 3 ↓

Analogs

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Popular Name: 3-[2-(1H-benzimidazol-2-yl)ethylamino]-4H-1,2,4-triazin-5-one 3-[2-(1H-benzimidazol-2-yl)ethyl…

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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 -3.84 -17.22 3 7 0 99 256.269 4 ↓

Analogs

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Popular Name: N-(4-chloro-2-methoxy-5-methyl-phenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide N-(4-chloro-2-methoxy-5-methyl-p…

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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 -1.62 -11.51 2 7 0 97 416.89 6 ↓

Analogs

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Popular Name: N-(3,4-dimethoxyphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]acetamide N-(3,4-dimethoxyphenyl)-2-[(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) 2.19 -1.59 -15.72 2 8 0 106 398.444 7 ↓

Analogs

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Popular Name: ethyl ethyl

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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 -2.24 -15.11 2 9 0 127 431.499 8 ↓

Analogs

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Popular Name: ethyl ethyl

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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) 3.63 -1.85 -14.2 2 8 0 114 470.576 8 ↓
Ref Reference (pH 7) 4.09 7.72 -49.47 1 8 -1 117 469.568 8 ↓
Lo Low (pH 4.5-6) 3.63 8.94 -16.26 2 8 0 114 470.576 8 ↓

Analogs

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Popular Name: 3-[(4-fluorophenyl)methylsulfanyl]-6-phenyl-4H-1,2,4-triazin-5-one 3-[(4-fluorophenyl)methylsulfany…

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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) 3.49 0.22 -9.06 1 4 0 59 313.357 4 ↓

Analogs

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Popular Name: 3-[(3-hydroxyphenyl)amino]-4H-1,2,4-triazin-5-one 3-[(3-hydroxyphenyl)amino]-4H-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) 0.54 -2.65 -11.64 3 6 0 91 204.189 2 ↓

Analogs

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Popular Name: 2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(1,2,4-triazol-4-yl)acetamide 2-[(4-amino-6-methyl-5-oxo-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) -2.04 -3.4 -17.9 3 10 0 134 282.289 4 ↓

Analogs

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Popular Name: 3-[4-(2-methoxyphenyl)piperazin-1-yl]-4H-1,2,4-triazin-5-one 3-[4-(2-methoxyphenyl)piperazin-…

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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) 0.75 -3.72 -8.72 1 7 0 74 287.323 3 ↓

Analogs

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Popular Name: 4-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]benzoic 4-[(3,5-dioxo-2H-1,2,4-triazin-6…

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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 0.37 -88.46 1 7 -2 122 263.234 3 ↓
Mid Mid (pH 6-8) 0.95 1.99 -46.74 2 7 -1 119 264.242 3 ↓

Analogs

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Popular Name: 2-[2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-4-methyl-thiazol-5-yl]acetic 2-[2-[(3,5-dioxo-2H-1,2,4-triazi…

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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) 0.60 -0.53 -89.05 1 8 -2 135 298.305 4 ↓
Mid Mid (pH 6-8) 0.15 1.09 -43.92 2 8 -1 132 299.313 4 ↓

Analogs

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Popular Name: 6-(2,2,2-trifluoroethylamino)-2H-1,2,4-triazine-3,5-dione 6-(2,2,2-trifluoroethylamino)-2H…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.15 -3.17 -32.77 2 6 -1 94 209.107 3 ↓
Lo Low (pH 4.5-6) -0.30 -1.51 -6.87 3 6 0 91 210.115 3 ↓

Analogs

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Popular Name: 6-tert-butyl-3-(2-morpholinoethylamino)-4H-1,2,4-triazin-5-one 6-tert-butyl-3-(2-morpholinoethy…

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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 2.54 -9.41 2 7 0 83 281.36 5 ↓
Hi High (pH 8-9.5) 1.60 0.61 -41.12 1 7 -1 86 280.352 5 ↓
Mid Mid (pH 6-8) 1.14 4.81 -49.68 3 7 1 84 282.368 5 ↓

Analogs

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Popular Name: 3-(3-bromoanilino)-6-methyl-4H-1,2,4-triazin-5-one 3-(3-bromoanilino)-6-methyl-4H-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) 2.46 -1.27 -8.12 2 5 0 70 281.113 2 ↓

Analogs

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Popular Name: N-(cyclohexylmethyl)-2-[(3,5-dihydroxy-1,2,4-triazin-6-yl)sulfanyl]acetamide N-(cyclohexylmethyl)-2-[(3,5-dih…

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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 -0.62 -37.15 2 7 -1 111 297.36 5 ↓
Mid Mid (pH 6-8) 0.90 1.02 -11.45 3 7 0 108 298.368 5 ↓

Analogs

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Popular Name: ethyl ethyl

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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) -0.66 0.17 -43.68 1 8 -1 125 272.262 7 ↓

Analogs

2606322
2606322

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Popular Name: 5-keto-6-[[2-keto-2-[(N'E)-N'-vanillylidenehydrazino]ethyl]thio]-4H-1,2,4-triazin-3-olate 5-keto-6-[[2-keto-2-[(N'E)-N'-va…

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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) 0.38 -3.73 -43.44 3 10 -1 153 350.336 6 ↓
Mid Mid (pH 6-8) -0.08 -1.89 -19.92 4 10 0 150 351.344 6 ↓

Analogs

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Popular Name: 6-(azetidin-3-yloxy)-2H-1,2,4-triazine-3,5-dione 6-(azetidin-3-yloxy)-2H-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) -0.94 -5.69 -50.84 3 7 0 108 184.155 2 ↓
Hi High (pH 8-9.5) -0.94 -7.47 -35.99 2 7 -1 103 183.147 2 ↓
Mid Mid (pH 6-8) -1.40 -4.28 -45.77 4 7 1 104 185.163 2 ↓

Analogs

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Popular Name: 5-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]furan-2-carboxylic 5-[(3,5-dioxo-2H-1,2,4-triazin-6…

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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) 0.62 -2.62 -104.82 1 8 -2 135 253.195 3 ↓
Mid Mid (pH 6-8) 0.16 -0.99 -50.93 2 8 -1 132 254.203 3 ↓

Analogs

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Popular Name: 3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[[1-(2-thienyl)cyclopentyl]methyl]propanamide 3-(3,5-dioxo-2H-1,2,4-triazin-6-…

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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) 2.02 1.68 -36.83 2 7 -1 111 347.42 6 ↓
Mid Mid (pH 6-8) 1.56 3.26 -10.7 3 7 0 108 348.428 6 ↓

Analogs

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Popular Name: 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]ethanesulfonamide 2-[(3,5-dioxo-2H-1,2,4-triazin-6…

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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) -1.25 -7.41 -44.08 3 8 -1 142 251.269 4 ↓
Mid Mid (pH 6-8) -1.71 -5.78 -16.66 4 8 0 139 252.277 4 ↓

Analogs

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Popular Name: 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfonyl]ethanesulfonamide 2-[(3,5-dioxo-2H-1,2,4-triazin-6…

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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) -2.37 -10.04 -45.02 3 10 -1 176 283.267 4 ↓
Mid Mid (pH 6-8) -1.92 -12.63 -124.03 2 10 -2 179 282.259 4 ↓

Analogs

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Popular Name: 6-(3-amino-4-chloro-pyrazol-1-yl)-2H-1,2,4-triazine-3,5-dione 6-(3-amino-4-chloro-pyrazol-1-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.27 -2.53 -34.32 3 8 -1 126 227.591 1 ↓
Lo Low (pH 4.5-6) -0.73 -0.9 -8.8 4 8 0 122 228.599 1 ↓

Analogs

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Popular Name: 6-(3-amino-4-methyl-pyrazol-1-yl)-2H-1,2,4-triazine-3,5-dione 6-(3-amino-4-methyl-pyrazol-1-yl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.50 -2.37 -38.63 3 8 -1 126 207.173 1 ↓
Lo Low (pH 4.5-6) -0.96 -0.73 -10.38 4 8 0 122 208.181 1 ↓

Analogs

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Popular Name: 2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]pyridine-4-carboxylic 2-[(3,5-dioxo-2H-1,2,4-triazin-6…

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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) 0.63 -0.68 -85.67 1 8 -2 135 264.222 3 ↓
Mid Mid (pH 6-8) 0.17 0.93 -44.56 2 8 -1 132 265.23 3 ↓

Analogs

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Popular Name: 6-tert-butyl-3-[4-(1-piperidylmethyl)anilino]-4H-1,2,4-triazin-5-one 6-tert-butyl-3-[4-(1-piperidylme…

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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) 4.11 10.72 -42.49 3 6 1 75 342.467 5 ↓

Analogs

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Popular Name: (2S)-N-(2,6-dimethylphenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanamide (2S)-N-(2,6-dimethylphenyl)-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) 1.50 1.79 -42.56 2 7 -1 111 333.393 5 ↓
Mid Mid (pH 6-8) 1.04 3.42 -11.69 3 7 0 108 334.401 5 ↓

Analogs

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Popular Name: (2R)-N-(2,6-dimethylphenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanamide (2R)-N-(2,6-dimethylphenyl)-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) 1.50 1.9 -43.54 2 7 -1 111 333.393 5 ↓
Mid Mid (pH 6-8) 1.04 3.53 -12.1 3 7 0 108 334.401 5 ↓

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide N-(3-chloro-4-fluoro-phenyl)-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) 1.54 -0.57 -36.84 2 7 -1 111 329.72 4 ↓
Mid Mid (pH 6-8) 1.08 1.07 -13.55 3 7 0 108 330.728 4 ↓

Analogs

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Popular Name: N-cyclopentyl-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]acetamide N-cyclopentyl-2-[(3,5-dioxo-2H-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) 0.47 -1.9 -37.95 2 7 -1 111 269.306 4 ↓
Mid Mid (pH 6-8) 0.02 -0.26 -11.8 3 7 0 108 270.314 4 ↓

Analogs

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Popular Name: (2S)-N-(2,3-dimethylphenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanamide (2S)-N-(2,3-dimethylphenyl)-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) 2.44 1.59 -43.73 2 7 -1 111 333.393 5 ↓
Mid Mid (pH 6-8) 1.98 3.23 -12.12 3 7 0 108 334.401 5 ↓

Analogs

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Popular Name: (2R)-N-(2,3-dimethylphenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanamide (2R)-N-(2,3-dimethylphenyl)-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) 2.44 1.61 -45.19 2 7 -1 111 333.393 5 ↓
Mid Mid (pH 6-8) 1.98 3.23 -12.66 3 7 0 108 334.401 5 ↓

Analogs

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Popular Name: (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide (2S)-2-[(3,5-dioxo-2H-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) 2.48 1.44 -41.73 2 7 -1 111 373.336 6 ↓
Mid Mid (pH 6-8) 2.03 3.08 -9.63 3 7 0 108 374.344 6 ↓

Analogs

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Popular Name: (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]butanamide (2R)-2-[(3,5-dioxo-2H-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) 2.48 1.46 -40.46 2 7 -1 111 373.336 6 ↓
Mid Mid (pH 6-8) 2.03 3.08 -9.91 3 7 0 108 374.344 6 ↓

Analogs

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Popular Name: (2S)-N-(2-chlorophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanamide (2S)-N-(2-chlorophenyl)-2-[(3,5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 0.8 -41.48 2 7 -1 111 339.784 5 ↓
Mid Mid (pH 6-8) 1.81 2.43 -9.97 3 7 0 108 340.792 5 ↓

Analogs

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Popular Name: (2R)-N-(2-chlorophenyl)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]butanamide (2R)-N-(2-chlorophenyl)-2-[(3,5-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.27 0.82 -41.42 2 7 -1 111 339.784 5 ↓
Mid Mid (pH 6-8) 1.81 2.45 -10.24 3 7 0 108 340.792 5 ↓

Analogs

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Popular Name: (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)butanamide (2S)-2-[(3,5-dioxo-2H-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) 1.80 0.26 -41.78 2 7 -1 111 323.329 5 ↓
Mid Mid (pH 6-8) 1.34 1.88 -13.05 3 7 0 108 324.337 5 ↓

Analogs

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Popular Name: (2R)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(4-fluorophenyl)butanamide (2R)-2-[(3,5-dioxo-2H-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) 1.80 0.27 -40.92 2 7 -1 111 323.329 5 ↓
Mid Mid (pH 6-8) 1.34 1.89 -13.23 3 7 0 108 324.337 5 ↓

Analogs

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Popular Name: (2S)-2-[(3,5-dioxo-2H-1,2,4-triazin-6-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide (2S)-2-[(3,5-dioxo-2H-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) 1.17 -1.08 -42.44 2 8 -1 120 321.338 5 ↓
Mid Mid (pH 6-8) 0.71 0.55 -15.72 3 8 0 117 322.346 5 ↓

Parameters Provided:

ring.id = 1353
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 = 1353 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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