UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: [2-(1-adamantyl)-2-oxo-ethyl] [2-(1-adamantyl)-2-oxo-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) 3.31 11.31 -11.1 0 6 0 74 365.433 6 ↓

Analogs

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Popular Name: (5-phenyl-1,3,4-oxadiazol-2-yl)methyl (5-phenyl-1,3,4-oxadiazol-2-yl)m…

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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 4.76 -12.79 0 8 0 96 347.334 6 ↓

Analogs

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Popular Name: 2-thienylcarbonylaminocarbamoylmethyl 2-thienylcarbonylaminocarbamoylm…

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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) 1.00 5.67 -15.27 2 9 0 115 371.378 7 ↓

Analogs

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Popular Name: 1-(4-oxo-3H-quinazolin-2-yl)ethyl 1-(4-oxo-3H-quinazolin-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) 2.31 7.83 -12.91 1 8 0 103 361.361 5 ↓
Hi High (pH 8-9.5) 2.77 5.54 -54.93 0 8 -1 106 360.353 5 ↓

Analogs

15076672
15076672

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Popular Name: 5-methyl-N-(m-tolyl)-2-phenyl-triazole-4-carboxamide 5-methyl-N-(m-tolyl)-2-phenyl-tr…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.90 0.93 -8.38 1 5 0 59 292.342 3 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.63 1.73 -14.63 1 7 0 86 336.351 5 ↓

Analogs

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Popular Name: methyl methyl

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.35 0.93 -11.45 1 7 0 86 350.378 6 ↓

Analogs

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Popular Name: N-(2,5-dimethoxyphenyl)-5-methyl-2-phenyl-triazole-4-carboxamide N-(2,5-dimethoxyphenyl)-5-methyl…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.52 0.73 -11.51 1 7 0 78 338.367 5 ↓

Analogs

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Popular Name: (2Z)-2-[[(4-fluorophenyl)methylamino]-hydroxy-methylene]-8-(2H-triazol-4-ylmethyl)-7,9-dihydro-6H-py (2Z)-2-[[(4-fluorophenyl)methyla…

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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) -0.23 -1.35 -15.56 3 10 0 133 399.386 5 ↓
Mid Mid (pH 6-8) -0.23 -0.54 -54.7 2 10 -1 135 398.378 5 ↓
Lo Low (pH 4.5-6) -0.23 -0.16 -38.85 4 10 1 134 400.394 5 ↓

Analogs

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Popular Name: [5,6-dimethyl-2-(2-phenyltriazol-4-yl)pyrimidin-4-yl]hydrazine [5,6-dimethyl-2-(2-phenyltriazol…

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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) 1.38 5.07 -13.35 3 7 0 95 281.323 3 ↓

Analogs

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Popular Name: 2-(2-phenyltriazol-4-yl)-1H-imidazole-4-carboxylic 2-(2-phenyltriazol-4-yl)-1H-imid…

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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) 0.92 5.14 -53.55 1 7 -1 100 254.229 3 ↓
Lo Low (pH 4.5-6) 0.92 5.55 -39.04 2 7 0 101 255.237 3 ↓

Analogs

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Popular Name: 3-(1H-benzimidazol-2-yl)-N-(2-methyltriazol-4-yl)propanamide 3-(1H-benzimidazol-2-yl)-N-(2-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) 0.83 3.68 -15.7 2 7 0 88 270.296 4 ↓

Analogs

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Popular Name: 1-(1H-triazol-4-ylmethyl)piperazine 1-(1H-triazol-4-ylmethyl)piperazine

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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) -0.88 -1.14 -40.57 3 5 1 61 168.224 2 ↓
Hi High (pH 8-9.5) -0.88 -2.48 -5.2 2 5 0 57 167.216 2 ↓
Hi High (pH 8-9.5) -0.88 -1.16 -56.27 2 5 0 60 167.216 2 ↓

Analogs

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Popular Name: N'-[2-nitro-4-(trifluoromethyl)phenyl]-2-phenyl-triazole-4-carbohydrazide N'-[2-nitro-4-(trifluoromethyl)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) 2.80 7.61 -12.45 2 9 0 118 392.297 6 ↓

Analogs

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Popular Name: N-(2,3-dimethyl-5-sulfamoyl-phenyl)-2-phenyl-triazole-4-carboxamide N-(2,3-dimethyl-5-sulfamoyl-phen…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.70 2.48 -16.45 3 8 0 120 371.422 4 ↓

Analogs

25442752
25442752

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Popular Name: N-(4-methyl-3-sulfamoyl-phenyl)-2-phenyl-triazole-4-carboxamide N-(4-methyl-3-sulfamoyl-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) 1.33 1.86 -18.54 3 8 0 120 357.395 4 ↓

Analogs

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Popular Name: N-[(1-ethylbenzimidazol-2-yl)methyl]-2-phenyl-triazole-4-carboxamide N-[(1-ethylbenzimidazol-2-yl)met…

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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) 2.00 7.47 -12.12 1 7 0 78 346.394 5 ↓
Mid Mid (pH 6-8) 2.00 7.98 -32.01 2 7 1 79 347.402 5 ↓

Analogs

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Popular Name: [(1R,5R)-8-(7-fluoroquinazolin-2-yl)-4,8-diazabicyclo[3.2.2]nonan-4-yl]-[5-methyl-2-(triazol-2-yl)ph [(1R,5R)-8-(7-fluoroquinazolin-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 345 0.27 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 590 0.26 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 1600 0.24 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 345 0.27 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 590 0.26 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 345 0.27 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 590 0.26 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 1600 0.24 Functional ≤ 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) 3.52 13.21 -23.14 0 8 0 80 457.513 3 ↓

Analogs

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Popular Name: [(1S,6R)-4-(7-fluoroquinazolin-2-yl)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)ph [(1S,6R)-4-(7-fluoroquinazolin-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 98 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 136 0.28 Functional ≤ 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) 3.52 13.96 -20.67 0 8 0 80 457.513 3 ↓

Analogs

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Popular Name: [(1R,6S)-4-(7-fluoroquinazolin-2-yl)-4,9-diazabicyclo[4.2.1]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)ph [(1R,6S)-4-(7-fluoroquinazolin-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 4 0.35 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.34 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 150 0.28 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 0.6 0.38 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 0.4 0.39 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 98 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 136 0.28 Functional ≤ 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) 3.52 13.14 -20.41 0 8 0 80 457.513 3 ↓

Analogs

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Popular Name: [(1S,5R)-3-(7-fluoroquinazolin-2-yl)-3,9-diazabicyclo[3.2.2]nonan-9-yl]-[5-methyl-2-(triazol-2-yl)ph [(1S,5R)-3-(7-fluoroquinazolin-2…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.33 Binding ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3 0.35 Binding ≤ 10μM
OX1R-1-E Orexin Receptor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 104 0.29 Functional ≤ 10μM
OX2R-1-E Orexin Receptor 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 370 0.26 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
OX1R_HUMAN O43613 Orexin Receptor 1, Human 10 0.33 Binding ≤ 1μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 2.9 0.35 Binding ≤ 1μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 10 0.33 Binding ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 2.9 0.35 Binding ≤ 10μM
OX1R_HUMAN O43613 Orexin Receptor 1, Human 104 0.29 Functional ≤ 10μM
OX2R_HUMAN O43614 Orexin Receptor 2, Human 370 0.26 Functional ≤ 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) 3.63 12.97 -20.54 0 8 0 80 457.513 3 ↓

Analogs

8366695
8366695

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Popular Name: N-[2-[(2,6-dimethylphenyl)amino]-2-oxo-ethyl]-N-methyl-2-phenyl-triazole-4-carboxamide N-[2-[(2,6-dimethylphenyl)amino]…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.84 8.78 -15.89 1 7 0 80 363.421 5 ↓

Analogs

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Popular Name: 2-(2,4-dimethylphenyl)-N-[2-[(2,6-dimethylphenyl)amino]-2-oxo-ethyl]-N,5-dimethyl-triazole-4-carboxa 2-(2,4-dimethylphenyl)-N-[2-[(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) 3.10 10.89 -16.31 1 7 0 80 405.502 5 ↓

Analogs

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Popular Name: N-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenyl-triazole-4-carboxamide N-[(R)-(3-methoxyphenyl)-(1-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 7.57 -13.63 1 8 0 87 388.431 6 ↓
Lo Low (pH 4.5-6) 1.93 8.89 -33.68 2 8 1 88 389.439 6 ↓

Analogs

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Popular Name: N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenyl-triazole-4-carboxamide N-[(S)-(3-methoxyphenyl)-(1-meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.93 7.58 -13.56 1 8 0 87 388.431 6 ↓
Lo Low (pH 4.5-6) 1.93 8.15 -33.67 2 8 1 88 389.439 6 ↓

Analogs

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Popular Name: 1-[4-(5-methyl-2-phenyl-triazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(5-methyl-2-phenyl-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) 0.55 7.56 -11.64 0 7 0 71 327.388 2 ↓

Analogs

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Popular Name: 1-[4-(2-phenyltriazole-4-carbonyl)-1,4-diazepan-1-yl]ethanone 1-[4-(2-phenyltriazole-4-carbony…

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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) 0.33 7.05 -13.26 0 7 0 71 313.361 2 ↓

Analogs

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Popular Name: 2-cyclohexyl-N-[2-(3H-triazol-4-ylsulfanyl)ethyl]-1,3-benzoxazole-6-carboxamide 2-cyclohexyl-N-[2-(3H-triazol-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) 3.22 3.86 -13.06 2 7 0 97 371.466 6 ↓

Analogs

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Popular Name: 4-chloro-N-[(2-phenyltriazol-4-yl)methyl]aniline 4-chloro-N-[(2-phenyltriazol-4-y…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.30 7.39 -7.91 1 4 0 43 284.75 4 ↓

Analogs

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Popular Name: 2,4-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline 2,4-dimethyl-N-[(2-phenyltriazol…

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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) 3.45 8.31 -7.66 1 4 0 43 278.359 4 ↓

Analogs

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Popular Name: 3-chloro-2-methyl-N-[(2-phenyltriazol-4-yl)methyl]aniline 3-chloro-2-methyl-N-[(2-phenyltr…

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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) 3.65 8.14 -8.03 1 4 0 43 298.777 4 ↓

Analogs

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Popular Name: 2,3-dichloro-N-[(2-phenyltriazol-4-yl)methyl]aniline 2,3-dichloro-N-[(2-phenyltriazol…

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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) 3.88 7.93 -9.11 1 4 0 43 319.195 4 ↓

Analogs

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Popular Name: 3,4-dimethyl-N-[(2-phenyltriazol-4-yl)methyl]aniline 3,4-dimethyl-N-[(2-phenyltriazol…

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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) 3.45 8.2 -7.83 1 4 0 43 278.359 4 ↓

Analogs

11975215
11975215

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Popular Name: 3-[(2S)-2-[(3-methoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(2-phenyltriazol-4-yl)methyl]propanami 3-[(2S)-2-[(3-methoxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 -1.66 -18.88 2 8 0 98 433.512 9 ↓

Analogs

11975201
11975201

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Popular Name: 3-[(2R)-2-[(3-methoxyphenyl)methyl]-5-oxo-pyrrolidin-2-yl]-N-[(2-phenyltriazol-4-yl)methyl]propanami 3-[(2R)-2-[(3-methoxyphenyl)meth…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.19 -1.21 -18.86 2 8 0 98 433.512 9 ↓

Analogs

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Popular Name: N-cyclopropyl-N-(2-hydroxyethyl)-2-phenyl-triazole-4-carboxamide N-cyclopropyl-N-(2-hydroxyethyl)…

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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 3.86 -9.15 1 6 0 71 272.308 5 ↓

Analogs

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Popular Name: (2R)-2-amino-2-phenyl-N-[2-(1H-triazol-5-ylsulfanyl)ethyl]acetamide (2R)-2-amino-2-phenyl-N-[2-(1H-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) -1.27 0.95 -48.27 5 6 1 98 278.361 6 ↓
Hi High (pH 8-9.5) -1.27 0.63 -39.03 3 6 -1 95 276.345 6 ↓
Mid Mid (pH 6-8) -1.27 0.64 -9.7 4 6 0 97 277.353 6 ↓

Analogs

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Popular Name: 4-(2,6-dimethyl-3-pyridyl)-N-[2-(1H-triazol-5-ylsulfanyl)ethyl]pyrimidin-2-amine 4-(2,6-dimethyl-3-pyridyl)-N-[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) 1.68 6.38 -10.77 2 7 0 92 327.417 6 ↓
Hi High (pH 8-9.5) 1.68 6.37 -43.25 1 7 -1 91 326.409 6 ↓
Lo Low (pH 4.5-6) 1.68 6.76 -34.26 3 7 1 94 328.425 6 ↓

Analogs

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Popular Name: 5-[2-[2-[5-[(2S)-tetrahydrofuran-2-yl]-2-thienyl]imidazol-1-yl]ethylsulfanyl]-1H-triazole 5-[2-[2-[5-[(2S)-tetrahydrofuran…

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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) 2.67 6.79 -12.25 1 6 0 69 347.469 6 ↓
Hi High (pH 8-9.5) 2.67 6.78 -45.72 0 6 -1 67 346.461 6 ↓
Mid Mid (pH 6-8) 2.67 7.3 -34.01 2 6 1 70 348.477 6 ↓

Analogs

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Popular Name: 5-[2-[2-[5-[(2R)-tetrahydrofuran-2-yl]-2-thienyl]imidazol-1-yl]ethylsulfanyl]-1H-triazole 5-[2-[2-[5-[(2R)-tetrahydrofuran…

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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) 2.67 6.77 -11.46 1 6 0 69 347.469 6 ↓
Hi High (pH 8-9.5) 2.67 6.77 -44.08 0 6 -1 67 346.461 6 ↓
Mid Mid (pH 6-8) 2.67 7.29 -33.76 2 6 1 70 348.477 6 ↓

Analogs

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Popular Name: N-[3-[4-[(2-phenyltriazol-4-yl)methylamino]-1-piperidyl]phenyl]pyridine-3-carboxamide N-[3-[4-[(2-phenyltriazol-4-yl)m…

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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) 2.67 -3.25 -53.03 3 8 1 93 454.558 7 ↓

Analogs

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Popular Name: 2-[cyclopropanecarbonyl(methyl)amino]-N-[4-(triazol-2-yl)phenyl]benzamide 2-[cyclopropanecarbonyl(methyl)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) 2.26 9.3 -19.34 1 7 0 80 361.405 5 ↓

Analogs

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Popular Name: 3-ethyl-N-[4-(triazol-2-yl)phenyl]thiophene-2-carboxamide 3-ethyl-N-[4-(triazol-2-yl)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) 2.76 6.79 -11.9 1 5 0 60 298.371 4 ↓

Analogs

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Popular Name: 3-acetamido-4-fluoro-N-[4-(triazol-2-yl)phenyl]benzamide 3-acetamido-4-fluoro-N-[4-(triaz…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.33 5.41 -21.63 2 7 0 89 339.33 4 ↓

Analogs

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Popular Name: 2-(2-methoxyethoxy)-N-[4-(triazol-2-yl)phenyl]benzamide 2-(2-methoxyethoxy)-N-[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) 2.46 6.98 -18.87 1 7 0 78 338.367 7 ↓

Analogs

12036349
12036349

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Popular Name: 3-[(2R)-2-benzyl-5-oxo-pyrrolidin-2-yl]-N-[(2-phenyltriazol-4-yl)methyl]propanamide 3-[(2R)-2-benzyl-5-oxo-pyrrolidi…

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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 -1.18 -16.91 2 7 0 89 403.486 8 ↓

Analogs

12036344
12036344

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Popular Name: 3-[(2S)-2-benzyl-5-oxo-pyrrolidin-2-yl]-N-[(2-phenyltriazol-4-yl)methyl]propanamide 3-[(2S)-2-benzyl-5-oxo-pyrrolidi…

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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 -1.16 -18.2 2 7 0 89 403.486 8 ↓

Analogs

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Popular Name: 5-methyl-N-(4-methylsulfanylphenyl)-2-phenyl-triazole-4-carboxamide 5-methyl-N-(4-methylsulfanylphen…

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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) 2.91 0.23 -8.65 1 5 0 60 324.409 4 ↓

Analogs

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Popular Name: 1,1-dioxo-N-[(2-phenyltriazol-4-yl)methyl]thian-4-amine 1,1-dioxo-N-[(2-phenyltriazol-4-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.72 3.45 -65.24 2 6 1 81 307.399 4 ↓
Hi High (pH 8-9.5) 0.72 2.27 -18.75 1 6 0 77 306.391 4 ↓

Analogs

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Popular Name: 2-fluoro-N-[4-[4-[(2-phenyltriazol-4-yl)methylamino]-1-piperidyl]phenyl]benzamide 2-fluoro-N-[4-[4-[(2-phenyltriaz…

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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) 4.05 -1.79 -59.1 3 7 1 80 471.56 7 ↓

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