ZINC 12

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	7.88	-55.96	3	5	1	71	268.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	8.9	-17.01	2	5	0	69	267.336	2	↓ MOL2 SDF SMILES Flexibase

52879299

Analogs

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Popular Name: (1S)-1-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-1-phenyl-ethanamine (1S)-1-(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.02	8.93	-61.33	3	5	1	71	268.344	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.02	8.73	-18.81	2	5	0	69	267.336	2	↓ MOL2 SDF SMILES Flexibase

52879300

Analogs

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Popular Name: (1R)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethanamine (1R)-1-phenyl-1-([1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	7.42	-63.36	3	5	1	71	240.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.2	-16.85	2	5	0	69	239.282	2	↓ MOL2 SDF SMILES Flexibase

52879302

Analogs

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Popular Name: (1S)-1-phenyl-1-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)ethanamine (1S)-1-phenyl-1-([1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	7.58	-64	3	5	1	71	240.29	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.36	7.36	-17.87	2	5	0	69	239.282	2	↓ MOL2 SDF SMILES Flexibase

11982939

Analogs

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Popular Name: N-(8-chloro-2,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-9-yl)-2-[(2,4-dimethyl-1,5,7,8-tetrazabicyclo[4 N-(8-chloro-2,5-dioxabicyclo[4.4…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	-0.55	-20.58	1	8	0	91	405.867	4	↓ MOL2 SDF SMILES Flexibase

11983069

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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.12	1.11	-23.21	1	8	0	98	487.994	7	↓ MOL2 SDF SMILES Flexibase

12237596

Analogs

9018423

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Popular Name: 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide 2-[(5,6-dimethyl-7-oxo-8H-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.22	7.57	-59.36	1	10	-1	141	373.374	5	↓ MOL2 SDF SMILES Flexibase

12237599

Analogs

9018424

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Popular Name: 2-[(5,6-dimethyl-7-oxo-8H-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide 2-[(5,6-dimethyl-7-oxo-8H-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.24	7.57	-54.42	1	10	-1	141	373.374	5	↓ MOL2 SDF SMILES Flexibase

36636128

Analogs

4192552

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Popular Name: 3-anilino-5-methyl-8H-[1,2,4]triazolo[4,3-a]pyrimidin-7-one 3-anilino-5-methyl-8H-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.50	7.75	-52.15	1	6	-1	78	240.246	2	↓ MOL2 SDF SMILES Flexibase

22688747

Analogs

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Popular Name: 6-(2-Hydroxy-ethyl)-3-methyl-5-oxo-5,8-dihydro-[1,2,4]triazolo[4,3-a]pyrimidine-7-carboxylic acid 6-(2-Hydroxy-ethyl)-3-methyl-5-o…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.66	2.25	-103.29	1	8	-2	127	236.187	3	↓ MOL2 SDF SMILES Flexibase

13009203

Analogs

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Popular Name: N-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methyl]-2-methyl-furan-3-carboxamide N-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.37	7.48	-18.27	1	7	0	85	285.307	3	↓ MOL2 SDF SMILES Flexibase

36864992

Analogs

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Popular Name: (2S)-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentan-2-amine (2S)-2-(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	7.08	-56.41	3	5	1	71	234.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	6.97	-16.19	2	5	0	69	233.319	3	↓ MOL2 SDF SMILES Flexibase

36864993

Analogs

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Popular Name: (2R)-2-(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentan-2-amine (2R)-2-(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	7.1	-58.57	3	5	1	71	234.327	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.86	6.89	-17.57	2	5	0	69	233.319	3	↓ MOL2 SDF SMILES Flexibase

36864994

Analogs

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Popular Name: (2S)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentan-2-amine (2S)-2-([1,2,4]triazolo[4,3-a]py…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	5.86	-60.18	3	5	1	71	206.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	5.6	-16.01	2	5	0	69	205.265	3	↓ MOL2 SDF SMILES Flexibase

36864995

Analogs

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Popular Name: (2R)-2-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)pentan-2-amine (2R)-2-([1,2,4]triazolo[4,3-a]py…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.20	5.92	-60.68	3	5	1	71	206.273	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.20	5.7	-16.75	2	5	0	69	205.265	3	↓ MOL2 SDF SMILES Flexibase

13128383

Analogs

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Popular Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]-1-[4-(2-naphthylsulfonyl)piperazin-1 2-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.76	11.99	-25.34	0	9	0	101	496.618	5	↓ MOL2 SDF SMILES Flexibase

13279289

Analogs

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Popular Name: 4-chloro-3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]benzoic 4-chloro-3-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.59	6.12	-58.36	1	9	-1	129	394.82	5	↓ MOL2 SDF SMILES Flexibase

13279290

Analogs

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Popular Name: 2-chloro-5-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]benzoic 2-chloro-5-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.25	6.47	-60.71	1	9	-1	129	394.82	5	↓ MOL2 SDF SMILES Flexibase

13279291

Analogs

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Popular Name: 2,4-dichloro-5-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]benzoic 2,4-dichloro-5-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	6.51	-56.81	1	9	-1	129	429.265	5	↓ MOL2 SDF SMILES Flexibase

13279292

Analogs

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Popular Name: 3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]benzoic 3-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.96	6.07	-63.93	1	9	-1	129	360.375	5	↓ MOL2 SDF SMILES Flexibase

13279293

Analogs

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Popular Name: 3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]-4-methoxy-benzoic 3-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.97	5.9	-65.03	1	10	-1	139	390.401	6	↓ MOL2 SDF SMILES Flexibase

13279294

Analogs

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Popular Name: 2-bromo-5-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]benzoic 2-bromo-5-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.39	6.57	-59.91	1	9	-1	129	439.271	5	↓ MOL2 SDF SMILES Flexibase

13279295

Analogs

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Popular Name: 5-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]-2-methyl-benzoic 5-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.02	6.61	-62.13	1	9	-1	129	374.402	5	↓ MOL2 SDF SMILES Flexibase

13279296

Analogs

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Popular Name: 5-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]-2-fluoro-benzoic 5-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.74	6.11	-63.79	1	9	-1	129	378.365	5	↓ MOL2 SDF SMILES Flexibase

13279297

Analogs

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Popular Name: 4-bromo-3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]benzoic 4-bromo-3-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.72	6.8	-60.23	1	9	-1	129	439.271	5	↓ MOL2 SDF SMILES Flexibase

13279298

Analogs

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Popular Name: 3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]-4,5-dimethyl-benzoic 3-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.74	7.51	-69.8	1	9	-1	129	388.429	5	↓ MOL2 SDF SMILES Flexibase

13279299

Analogs

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Popular Name: 3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]-4-fluoro-benzoic 3-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.08	5.82	-58.84	1	9	-1	129	378.365	5	↓ MOL2 SDF SMILES Flexibase

13279300

Analogs

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Popular Name: 5-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]-2-hydroxy-benzoic 5-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.99	4.15	-63.4	2	10	-1	150	376.374	5	↓ MOL2 SDF SMILES Flexibase

13279301

Analogs

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Popular Name: 3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methylsulfamoyl]-4-methyl-benzoic 3-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.36	6.95	-69.05	1	9	-1	129	374.402	5	↓ MOL2 SDF SMILES Flexibase

13416832

Analogs

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Popular Name: (3R)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxyli (3R)-1-[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	9.63	-62.93	0	8	-1	104	348.408	4	↓ MOL2 SDF SMILES Flexibase

13416834

Analogs

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Popular Name: (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxyli (3S)-1-[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	9.65	-62.92	0	8	-1	104	348.408	4	↓ MOL2 SDF SMILES Flexibase

13416836

Analogs

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Popular Name: 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]terephthalic 2-[[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.15	9.36	-113.33	1	10	-2	152	399.388	6	↓ MOL2 SDF SMILES Flexibase

13416838

Analogs

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Popular Name: 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-4-carboxylic 1-[2-[(5,7-dimethyl-[1,2,4]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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.79	9.64	-61.71	0	8	-1	104	348.408	4	↓ MOL2 SDF SMILES Flexibase

13416840

Analogs

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Popular Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanylmethyl]-5-methyl-4-oxo-3H-thieno[5,4-d 2-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.12	10.43	-61.72	1	9	-1	129	401.453	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.57	8.14	-110.69	0	9	-2	132	400.445	4	↓ MOL2 SDF SMILES Flexibase

13416841

Analogs

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Popular Name: 3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanylmethyl]benzofuran-2-carboxylic 3-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.08	11.52	-67.16	0	7	-1	96	353.383	4	↓ MOL2 SDF SMILES Flexibase

13416843

Analogs

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Popular Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanylmethyl]furan-3-carboxylic 2-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.77	9.18	-65.18	0	7	-1	96	303.323	4	↓ MOL2 SDF SMILES Flexibase

13416845

Analogs

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Popular Name: (3R)-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoqui (3R)-2-[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.06	13	-70.03	0	8	-1	104	396.452	4	↓ MOL2 SDF SMILES Flexibase

13416847

Analogs

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Popular Name: (3S)-2-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]-3,4-dihydro-1H-isoqui (3S)-2-[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.06	12.99	-70.76	0	8	-1	104	396.452	4	↓ MOL2 SDF SMILES Flexibase

13416849

Analogs

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Popular Name: 2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanylmethyl]-6-methyl-4-oxo-3H-furo[5,4-d]p 2-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.01	9.28	-70.73	1	10	-1	142	385.385	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.47	6.82	-135.41	0	10	-2	145	384.377	4	↓ MOL2 SDF SMILES Flexibase

13416851

Analogs

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Popular Name: 3-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanylmethyl]-4-fluoro-benzothiophene-2-carb 3-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.84	12.37	-69.21	0	6	-1	83	387.441	4	↓ MOL2 SDF SMILES Flexibase

13416853

Analogs

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Popular Name: (2R)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-2-carboxyli (2R)-1-[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.54	10.68	-71.48	0	8	-1	104	348.408	4	↓ MOL2 SDF SMILES Flexibase

13416855

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Popular Name: (2S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-2-carboxyli (2S)-1-[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	-0.54	10.61	-71.23	0	8	-1	104	348.408	4	↓ MOL2 SDF SMILES Flexibase

13416857

Analogs

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Popular Name: (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3- (2S)-2-[[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.26	11.81	-64.1	2	9	-1	128	423.478	7	↓ MOL2 SDF SMILES Flexibase

13416859

Analogs

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Popular Name: (2R)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3- (2R)-2-[[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.26	11.75	-67.41	2	9	-1	128	423.478	7	↓ MOL2 SDF SMILES Flexibase

13416861

Analogs

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Popular Name: (2S)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-phenyl-propa (2S)-2-[[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	10.81	-63.32	1	8	-1	112	384.441	7	↓ MOL2 SDF SMILES Flexibase

13416863

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Popular Name: (2R)-2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-phenyl-propa (2R)-2-[[2-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	0.11	10.81	-63.4	1	8	-1	112	384.441	7	↓ MOL2 SDF SMILES Flexibase

23935203

Analogs

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Popular Name: 4-chloro-N-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methyl]-2-(trifluoromethyl)benzenesul 4-chloro-N-[(5,7-dimethyl-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	8.37	-22.94	1	7	0	89	419.816	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.58	8.11	-50.52	0	7	-1	91	418.808	5	↓ MOL2 SDF SMILES Flexibase

24987546

Analogs

36884476

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Popular Name: N-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methyl]-3,3-dimethyl-butanamide N-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.46	7.95	-17.56	1	6	0	72	275.356	4	↓ MOL2 SDF SMILES Flexibase

24989135

Analogs

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Popular Name: N-[(5,7-dimethyl-[1,2,4]triazolo[4,5-a]pyrimidin-3-yl)methyl]-3-methyl-1-phenyl-6-(2-thienyl)pyrazol N-[(5,7-dimethyl-[1,2,4]triazolo…

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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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	14.33	-23.14	1	9	0	103	494.584	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
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SQL Query Was

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