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Search Results | ZINC Is Not Commercial - A database of commercially-available compounds
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ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

364354
364354

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Popular Name: Triadimefon Triadimefon

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CP3A4-3-E Cytochrome P450 3A4 (cluster #3 Of 4), Eukaryotic Eukaryotes 9290 0.35 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CP3A4_HUMAN P08684 Cytochrome P450 3A4, Human 9289.66387 0.35 ADME/T ≤ 10μM

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) 2.67 8.83 -7.67 0 5 0 57 293.754 5 ↓

Analogs

14864
14864
11592754
11592754
11592755
11592755

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Popular Name: 2-(2,4-Difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol 2-(2,4-Difluorophenyl)-3-(5-fluo…

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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) 1.49 1.25 -7.05 1 6 0 76 349.316 5 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) -0.50 1 -10.16 2 5 0 71 186.24 3 ↓
Hi High (pH 8-9.5) -0.50 0.81 -43.29 1 5 -1 69 185.232 3 ↓

Analogs

9235827
9235827

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Popular Name: N-[4-(1-adamantyl)phenyl]-2-[[5-(3-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-[4-(1-adamantyl)phenyl]-2-[[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) 6.91 13.93 -11.7 2 6 0 80 502.684 8 ↓
Hi High (pH 8-9.5) 6.91 13.73 -47.01 1 6 -1 78 501.676 8 ↓

Analogs

8511178
8511178

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Popular Name: N-methyl-2-[[5-(phenoxymethyl)-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-methyl-2-[[5-(phenoxymethyl)-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) 1.17 3.51 -12.16 2 6 0 80 278.337 6 ↓
Hi High (pH 8-9.5) 1.17 3.32 -47.15 1 6 -1 78 277.329 6 ↓

Analogs

2378913
2378913

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Popular Name: N-(2,6-dimethylphenyl)-2-[[5-(3-isopropoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(2,6-dimethylphenyl)-2-[[5-(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) 3.87 10.15 -12.79 2 6 0 80 396.516 7 ↓
Hi High (pH 8-9.5) 3.87 9.88 -46.78 1 6 -1 78 395.508 7 ↓

Analogs

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

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.83 5.64 -15.21 2 9 0 126 351.388 9 ↓
Mid Mid (pH 6-8) 1.83 5.44 -45.89 1 9 -1 124 350.38 9 ↓

Analogs

687615
687615
2853945
2853945

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Popular Name: N-(2,4-dichlorophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-4H-1,2,4-triazol-3-yl]sulfanyl]acetamide N-(2,4-dichlorophenyl)-2-[[5-[(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) 4.21 7.68 -11.03 2 7 0 89 439.324 8 ↓
Mid Mid (pH 6-8) 4.21 7.49 -42.97 1 7 -1 87 438.316 8 ↓

Analogs

445950
445950

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Popular Name: N-(5-methyl-2-pyridyl)-2-[(5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetamide N-(5-methyl-2-pyridyl)-2-[(5-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) 2.78 8.1 -15.49 2 6 0 84 325.397 5 ↓
Hi High (pH 8-9.5) 2.78 7.9 -52.74 1 6 -1 82 324.389 5 ↓

Analogs

8448127
8448127

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Popular Name: 1-ethyl-4-(2-methyl-5-nitro-1,2,4-triazol-3-yl)-piperazine 1-ethyl-4-(2-methyl-5-nitro-1,2,…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.43 10.17 -48.9 1 8 1 84 241.275 3 ↓
Mid Mid (pH 6-8) 0.43 7.92 -9.14 0 8 0 83 240.267 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-chloro-4-(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) 1.67 8.24 -52.55 2 4 1 47 237.714 3 ↓
Hi High (pH 8-9.5) 1.67 7.07 -8.14 1 4 0 43 236.706 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-chloro-4-(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) 1.67 8.24 -52.62 2 4 1 47 237.714 3 ↓
Hi High (pH 8-9.5) 1.67 7.07 -8.96 1 4 0 43 236.706 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(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) 2.04 9.08 -51.15 2 4 1 47 251.741 4 ↓
Hi High (pH 8-9.5) 2.04 8 -8.78 1 4 0 43 250.733 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]prop-2-enoic (E)-3-[3-[2-(1H-1,2,4-triazol-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) 1.94 8.04 -53.12 1 6 -1 91 290.324 7 ↓
Hi High (pH 8-9.5) 1.94 7.84 -92.03 0 6 -2 89 289.316 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethoxy]phenyl]prop-2-enoic (E)-3-[4-[2-(1H-1,2,4-triazol-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) 1.96 8.05 -52.12 1 6 -1 91 290.324 7 ↓
Hi High (pH 8-9.5) 1.96 7.85 -90.16 0 6 -2 89 289.316 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(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) 2.04 9.08 -51.2 2 4 1 47 251.741 4 ↓
Hi High (pH 8-9.5) 2.04 7.98 -7.95 1 4 0 43 250.733 4 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-(1H-1,2,4-triazol-5-yls…

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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) 1.65 8.31 -53.35 1 5 -1 82 260.298 5 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-(1,2,4-tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.85 -52.1 2 4 1 47 265.768 5 ↓
Hi High (pH 8-9.5) 2.55 8.75 -8.73 1 4 0 43 264.76 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-(1H-1,2,4-triazol-5-yls…

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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 8.45 -50.62 1 5 -1 82 260.298 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-(1,2,4-tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.55 9.85 -52.19 2 4 1 47 265.768 5 ↓
Hi High (pH 8-9.5) 2.55 8.73 -7.89 1 4 0 43 264.76 5 ↓

Analogs

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Popular Name: (E)-3-[4-methoxy-3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[4-methoxy-3-(1H-1,2,4-tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.86 7.82 -51.29 1 6 -1 91 290.324 6 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]ethanamine (1S)-1-[3-chloro-4-(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) -0.58 6.48 -58.38 3 4 1 58 223.687 2 ↓
Mid Mid (pH 6-8) -0.58 6.15 -9.48 2 4 0 57 222.679 2 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R)-1-[3-chloro-4-(1,2,4-triazol-1-yl)phenyl]ethanamine (1R)-1-[3-chloro-4-(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) -0.58 6.47 -58.5 3 4 1 58 223.687 2 ↓
Mid Mid (pH 6-8) -0.58 6.17 -8.18 2 4 0 57 222.679 2 ↓

Analogs

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Popular Name: (E)-3-[2-methoxy-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-methoxy-5-(1H-1,2,4-tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.68 7.8 -56.37 1 6 -1 91 290.324 6 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-ethanamine (1S)-1-[3-bromo-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) 1.80 8.48 -52.27 2 4 1 47 282.165 3 ↓
Hi High (pH 8-9.5) 1.80 7.31 -7.18 1 4 0 43 281.157 3 ↓

Analogs

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Popular Name: (E)-3-[3-fluoro-4-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-fluoro-4-(1H-1,2,4-tria…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 8.48 -50.01 1 5 -1 82 278.288 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-methyl-ethanamine (1R)-1-[3-bromo-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) 1.80 8.49 -51.49 2 4 1 47 282.165 3 ↓
Hi High (pH 8-9.5) 1.80 7.31 -8.04 1 4 0 43 281.157 3 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[3-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[3-(1H-1,2,4-triazol-5-yls…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.85 8.44 -51.21 1 5 -1 82 260.298 5 ↓

Analogs

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Popular Name: (E)-3-[5-fluoro-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[5-fluoro-2-(1H-1,2,4-tria…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 8.38 -51.73 1 5 -1 82 278.288 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-bromo-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) 2.18 9.34 -50.81 2 4 1 47 296.192 4 ↓
Hi High (pH 8-9.5) 2.18 8.24 -7.55 1 4 0 43 295.184 4 ↓

Analogs

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Popular Name: (E)-3-[2-fluoro-5-(1H-1,2,4-triazol-5-ylsulfanylmethyl)phenyl]prop-2-enoic (E)-3-[2-fluoro-5-(1H-1,2,4-tria…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.79 8.49 -53.06 1 5 -1 82 278.288 5 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-bromo-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) 2.18 9.32 -50.17 2 4 1 47 296.192 4 ↓
Hi High (pH 8-9.5) 2.18 8.22 -6.91 1 4 0 43 295.184 4 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-bromo-4-(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) 2.68 10.1 -51.87 2 4 1 47 310.219 5 ↓
Hi High (pH 8-9.5) 2.68 8.99 -7.49 1 4 0 43 309.211 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(1R)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-bromo-4-(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) 2.68 10.08 -51.11 2 4 1 47 310.219 5 ↓
Hi High (pH 8-9.5) 2.68 8.98 -6.86 1 4 0 43 309.211 5 ↓

Analogs

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Popular Name: (1S)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]ethanamine (1S)-1-[3-bromo-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) -0.45 6.72 -58.16 3 4 1 58 268.138 2 ↓
Mid Mid (pH 6-8) -0.45 6.39 -8.23 2 4 0 57 267.13 2 ↓

Analogs

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Popular Name: (1R)-1-[3-bromo-4-(1,2,4-triazol-1-yl)phenyl]ethanamine (1R)-1-[3-bromo-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) -0.45 6.71 -57.34 3 4 1 58 268.138 2 ↓
Mid Mid (pH 6-8) -0.45 6.41 -7.15 2 4 0 57 267.13 2 ↓

Analogs

31795265
31795265

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Popular Name: 1-(4-bromophenyl)-2-[(5-isobutyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone 1-(4-bromophenyl)-2-[(5-isobutyl…

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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) 3.67 8.75 -15.31 1 4 0 59 354.273 6 ↓
Hi High (pH 8-9.5) 3.67 8.58 -40.39 0 4 -1 57 353.265 6 ↓

Analogs

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Popular Name: BRD-A31209530-001-01-4 BRD-A31209530-001-01-4

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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) 3.54 7.99 -10.81 2 5 0 71 338.864 6 ↓
Hi High (pH 8-9.5) 3.54 7.64 -45.11 1 5 -1 69 337.856 6 ↓

Analogs

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Popular Name: BRD-A31209530-001-01-4 BRD-A31209530-001-01-4

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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) 3.54 7.97 -10.53 2 5 0 71 338.864 6 ↓
Hi High (pH 8-9.5) 3.54 7.63 -44.43 1 5 -1 69 337.856 6 ↓

Analogs

21097188
21097188

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Popular Name: BRD-K05322000-001-01-6 BRD-K05322000-001-01-6

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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) 5.37 10.34 -20.68 2 5 0 71 386.908 6 ↓
Mid Mid (pH 6-8) 5.37 10.18 -48 1 5 -1 69 385.9 6 ↓

Analogs

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Popular Name: 1-iodo-1,2,4-triazole 1-iodo-1,2,4-triazole

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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 4.72 -5.57 0 3 0 31 194.963 0 ↓

Analogs

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

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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 7.99 -51.62 2 4 1 47 265.768 3 ↓
Hi High (pH 8-9.5) 1.84 6.81 -9.73 1 4 0 43 264.76 3 ↓

Analogs

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

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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 7.99 -50.85 2 4 1 47 265.768 3 ↓
Hi High (pH 8-9.5) 1.84 6.82 -9.41 1 4 0 43 264.76 3 ↓

Analogs

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Popular Name: (1S)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-N-ethyl-ethanamine (1S)-1-[3-chloro-4-(3,5-dimethyl…

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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) 2.22 8.83 -52.33 2 4 1 47 279.795 4 ↓
Hi High (pH 8-9.5) 2.22 7.74 -9.47 1 4 0 43 278.787 4 ↓

Analogs

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Popular Name: (E)-3-[3-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]prop-2-enoic (E)-3-[3-[2-[(5-methyl-4H-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) 2.03 7.92 -53.44 1 6 -1 91 304.351 7 ↓

Analogs

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Popular Name: (1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-N-ethyl-ethanamine (1R)-1-[3-chloro-4-(3,5-dimethyl…

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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) 2.22 8.83 -53.22 2 4 1 47 279.795 4 ↓
Hi High (pH 8-9.5) 2.22 7.73 -8.5 1 4 0 43 278.787 4 ↓

Analogs

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Popular Name: (E)-3-[4-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethoxy]phenyl]prop-2-enoic (E)-3-[4-[2-[(5-methyl-4H-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) 2.05 7.92 -53.07 1 6 -1 91 304.351 7 ↓

Analogs

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Popular Name: N-[(1S)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1S)-1-[3-chloro-4-(3,5-dimet…

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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) 2.72 9.6 -53.32 2 4 1 47 293.822 5 ↓
Hi High (pH 8-9.5) 2.72 8.5 -9.47 1 4 0 43 292.814 5 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (E)-3-[2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-enoic (E)-3-[2-[(5-methyl-4H-1,2,4-tri…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.74 8.18 -54.09 1 5 -1 82 274.325 5 ↓

Analogs

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Popular Name: N-[(1R)-1-[3-chloro-4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]ethyl]propan-1-amine N-[(1R)-1-[3-chloro-4-(3,5-dimet…

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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) 2.72 9.59 -54.27 2 4 1 47 293.822 5 ↓
Hi High (pH 8-9.5) 2.72 8.48 -8.43 1 4 0 43 292.814 5 ↓

Parameters Provided:

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Structural Results Found: (before additional filtering)

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