UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-ethoxy-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide N-ethoxy-2-[(4-phenyl-1,2,4-tria…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.09 8.36 -14.42 1 6 0 69 278.337 6 ↓

Analogs

43694061
43694061

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-ethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-oxo-2-(prop-2-ynylamino)ethyl]acetamide 2-[[4-(2-ethylphenyl)-1,2,4-tria…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.60 7.44 -14.03 2 7 0 89 357.439 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-oxo-2-(prop-2-ynylamino)ethyl]-2-[[4-(p-tolyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[2-oxo-2-(prop-2-ynylamino)eth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.97 6.95 -14.37 2 7 0 89 343.412 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethyl-5-(4H-1,2,4-triazol-4-yl)aniline 2-ethyl-5-(4H-1,2,4-triazol-4-yl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.27 6.83 -10.25 2 4 0 57 188.234 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4H-1,2,4-Triazol-4-yl)isophthalic acid 4-(4H-1,2,4-Triazol-4-yl)isophth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.36 6.52 -105.15 0 7 -2 111 231.167 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(1,2,4-triazol-4-yl)terephthalic 2-(1,2,4-triazol-4-yl)terephthalic

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.57 6.52 -92.65 0 7 -2 111 231.167 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-amino-2-(1,2,4-triazol-4-yl)benzoic 5-amino-2-(1,2,4-triazol-4-yl)be…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 4.74 -56.49 2 6 -1 97 203.181 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-ethoxy-5-(4H-1,2,4-triazol-4-yl)aniline 2-ethoxy-5-(4H-1,2,4-triazol-4-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.67 -10.7 2 5 0 66 204.233 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [2-(4H-1,2,4-Triazol-4-yl)phenoxy]acetic acid [2-(4H-1,2,4-Triazol-4-yl)phenox…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.67 -54.57 0 6 -1 80 218.192 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,4-dibromo-6-(1,2,4-triazol-4-yl)phenol 2,4-dibromo-6-(1,2,4-triazol-4-y…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.94 -32.14 0 4 -1 54 317.948 1 ↓
Lo Low (pH 4.5-6) 2.41 6.13 -8.25 1 4 0 51 318.956 1 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[4-(1,2,4-triazol-4-yl)phenoxy]acetonitrile 2-[4-(1,2,4-triazol-4-yl)phenoxy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 7.47 -17.05 0 5 0 64 200.201 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-3-methyl-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine (1R)-3-methyl-1-(4-phenyl-1,2,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.02 7.3 -43.73 3 4 1 58 231.323 4 ↓
Hi High (pH 8-9.5) -0.02 6.93 -10.07 2 4 0 57 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-3-methyl-1-(4-phenyl-1,2,4-triazol-3-yl)butan-1-amine (1S)-3-methyl-1-(4-phenyl-1,2,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.02 7.38 -46.65 3 4 1 58 231.323 4 ↓
Hi High (pH 8-9.5) -0.02 7.09 -7.29 2 4 0 57 230.315 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxypropyl)acetamide 2-[[4-(2-methoxyphenyl)-1,2,4-tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.23 6.55 -15.73 1 7 0 78 336.417 9 ↓

Analogs

20893254
20893254

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.10 9.16 -11.69 0 6 0 66 293.348 6 ↓

Analogs

20893251
20893251

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.10 9.15 -11.59 0 6 0 66 293.348 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-methoxy-N-[[4-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]acetamide 2-methoxy-N-[[4-(4-methoxyphenyl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 -0.41 -14.29 1 7 0 78 322.39 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-dimethylaminophenyl)-5-propyl-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-5-prop…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.71 9.12 -49.69 0 4 -1 34 261.374 4 ↓
Lo Low (pH 4.5-6) 1.99 9.34 -11.09 1 4 0 37 262.382 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(4-dimethylaminophenyl)-1,2,4-triazole-3-thiol 4-(4-dimethylaminophenyl)-1,2,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.55 7.93 -47.94 0 4 -1 34 219.293 2 ↓
Mid Mid (pH 6-8) 0.82 7.96 -12.77 1 4 0 37 220.301 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-dimethylaminophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(4-dimethylaminophenyl)-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.00 9.22 -48.73 0 6 -1 74 277.329 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(4-dimethylaminophenyl)-5-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[4-(4-dimethylaminophenyl)-5-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.66 9.63 -49.14 0 6 -1 74 305.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[1,2,4]Triazol-4-yl-benzylamine 4-[1,2,4]Triazol-4-yl-benzylamine

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) -0.08 5.5 -57.78 3 4 1 58 175.215 2 ↓
Hi High (pH 8-9.5) -0.08 5.1 -9.52 2 4 0 57 174.207 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.12 11.04 -9.23 0 5 0 57 311.794 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.98 11.17 -10.31 0 5 0 57 305.403 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: isopropyl isopropyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.87 10.93 -9.59 0 5 0 57 291.376 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(3-methoxyphenyl)-3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole 4-(3-methoxyphenyl)-3-(2-methylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.09 9.41 -9.16 0 4 0 40 261.35 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3,3-dimethyl-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]butan-2-one 3,3-dimethyl-1-[(4-phenyl-1,2,4-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.52 10.62 -9.96 0 4 0 48 275.377 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-(2-methoxyphenyl)-3-(2-methylprop-2-enylsulfanyl)-1,2,4-triazole 4-(2-methoxyphenyl)-3-(2-methylp…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.06 9.59 -10.76 0 4 0 40 261.35 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-(2-chloroprop-2-enylsulfanyl)-4-(2-methoxyphenyl)-1,2,4-triazole 3-(2-chloroprop-2-enylsulfanyl)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.85 9.45 -10.83 0 4 0 40 281.768 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-acetamidophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide 2-[[4-(3-acetamidophenyl)-5-meth…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 6.55 -19.94 2 7 0 89 387.387 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.66 11.06 -41.03 1 6 1 61 355.871 7 ↓
Mid Mid (pH 6-8) 2.66 8.62 -8.35 0 6 0 60 354.863 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: methyl methyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 2.66 10.67 -40.22 1 6 1 61 355.871 7 ↓
Mid Mid (pH 6-8) 2.66 8.17 -9.22 0 6 0 60 354.863 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.85 13.08 -39.99 1 6 1 61 397.952 8 ↓
Mid Mid (pH 6-8) 3.85 10.64 -7.72 0 6 0 60 396.944 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: tert-butyl tert-butyl

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 3.85 12.69 -39.26 1 6 1 61 397.952 8 ↓
Mid Mid (pH 6-8) 3.85 10.2 -8.63 0 6 0 60 396.944 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(diethylamino)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(diethylamino)-4-phenyl-1,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 12.04 -50.35 0 6 -1 74 305.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[isopropyl(methyl)amino]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[isopropyl(methyl)amino]-4…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 11.8 -48.61 0 6 -1 74 305.383 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-(dimethylamino)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-(dimethylamino)-4-phenyl-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.32 10.33 -50.19 0 6 -1 74 277.329 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[ethyl(methyl)amino]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[ethyl(methyl)amino]-4-phe…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 11.39 -48.89 0 6 -1 74 291.356 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[5-[methyl(propyl)amino]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic 2-[[5-[methyl(propyl)amino]-4-ph…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.20 12.14 -48.88 0 6 -1 74 305.383 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide 2-[[4-(3-chlorophenyl)-1,2,4-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.47 -13.48 2 5 0 74 268.729 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethyl-acetamide 2-[[4-(3-chlorophenyl)-1,2,4-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.92 -11.65 0 5 0 51 296.783 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-ethoxy-acetamide 2-[[4-(3-chlorophenyl)-1,2,4-tri…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.96 8.83 -15.23 1 6 0 69 312.782 6 ↓

Analogs

39749459
39749459

Draw Identity 99% 90% 80% 70%

Popular Name: N-[2-(isopropylamino)-2-oxo-ethyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acet N-[2-(isopropylamino)-2-oxo-ethy…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.84 -15.04 2 8 0 98 377.47 8 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-3-chloro-2-methyl-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide (2R)-3-chloro-2-methyl-N-[3-(1,2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.37 -13.23 1 5 0 60 264.716 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-3-chloro-2-methyl-N-[3-(1,2,4-triazol-4-yl)phenyl]propanamide (2S)-3-chloro-2-methyl-N-[3-(1,2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 8.38 -13.32 1 5 0 60 264.716 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: {[4-(4-chlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride {[4-(4-chlorophenyl)-4H-1,2,4-tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.70 5.38 -48.58 3 4 1 58 209.66 2 ↓
Hi High (pH 8-9.5) 0.70 5 -9.17 2 4 0 57 208.652 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: {[4-(4-fluorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride {[4-(4-fluorophenyl)-4H-1,2,4-tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.19 4.92 -49.19 3 4 1 58 193.205 2 ↓
Hi High (pH 8-9.5) 0.19 4.54 -9.62 2 4 0 57 192.197 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: {[4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]methyl}amine hydrochloride {[4-(3,4-dichlorophenyl)-4H-1,2,…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 1.52 5.83 -50.97 3 4 1 58 244.105 2 ↓
Hi High (pH 8-9.5) 1.52 5.61 -8.2 2 4 0 57 243.097 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: {[4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride {[4-(4-methylphenyl)-4H-1,2,4-tr…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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 5.53 -46.02 3 4 1 58 189.242 2 ↓
Hi High (pH 8-9.5) 0.47 5.32 -8.07 2 4 0 57 188.234 2 ↓

Analogs

39373497
39373497

Draw Identity 99% 90% 80% 70%

Popular Name: {[4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}amine dihydrochloride {[4-(4-methoxyphenyl)-4H-1,2,4-t…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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) 0.08 4.15 -48.08 3 5 1 68 205.241 3 ↓
Hi High (pH 8-9.5) 0.08 3.94 -8.87 2 5 0 66 204.233 3 ↓

Parameters Provided:

ring.id = 8950
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 = 8950 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=8950&filter.purchasability=annotated

Embed Link to Results