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)	1.60	7.12	-55.48	3	5	1	71	254.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	7.01	-9.91	2	5	0	69	253.309	2	↓ MOL2 SDF SMILES Flexibase

52879314

Analogs

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Popular Name: (1S)-1-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)-1-phenyl-ethanamine (1S)-1-(7-methyl-[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)	1.60	7.26	-56.05	3	5	1	71	254.317	2	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.60	7.08	-10.2	2	5	0	69	253.309	2	↓ MOL2 SDF SMILES Flexibase

52943763

Analogs

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Popular Name: 7-chloro-3-(2-methoxy-5-methyl-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2-methoxy-5-methyl-p…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.21	8.65	-11.28	0	5	0	52	274.711	2	↓ MOL2 SDF SMILES Flexibase

52945171

Analogs

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Popular Name: 7-chloro-3-[(3-chlorophenyl)methyl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[(3-chlorophenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.38	10.04	-10.7	0	4	0	43	279.13	2	↓ MOL2 SDF SMILES Flexibase

52946067

Analogs

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Popular Name: 7-chloro-3-[2-(p-tolyl)ethyl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[2-(p-tolyl)ethyl]-[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)	3.20	11	-10.63	0	4	0	43	272.739	3	↓ MOL2 SDF SMILES Flexibase

12017064

Analogs

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Popular Name: 2-[(5-methyl-7-phenyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)sulfanyl]-N-(p-tolyl)acetamide 2-[(5-methyl-7-phenyl-[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)	3.79	0.66	-13.41	1	6	0	72	389.484	5	↓ MOL2 SDF SMILES Flexibase

36330634

Analogs

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Popular Name: 7-chloro-3-(2,3-dihydro-1,4-benzodioxin-8-yl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2,3-dihydro-1,4-benz…

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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)	2.46	7.83	-12.91	0	6	0	62	288.694	1	↓ MOL2 SDF SMILES Flexibase

36643545

Analogs

1331374

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Popular Name: 2-[(5-amino-7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)sulfanyl]-N-(3-fluorophenyl)acetamide 2-[(5-amino-7-methyl-[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)	1.75	8.22	-15.29	3	7	0	98	332.364	4	↓ MOL2 SDF SMILES Flexibase

54435036

Analogs

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Popular Name: 7-chloro-3-(2-propoxyethyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2-propoxyethyl)-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.81	7.36	-9.27	0	5	0	52	240.694	5	↓ MOL2 SDF SMILES Flexibase

54668101

Analogs

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Popular Name: 3-(4-tert-butylcyclohexyl)-7-chloro-[1,2,4]triazolo[3,4-f]pyrimidine 3-(4-tert-butylcyclohexyl)-7-chl…

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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)	3.76	10.81	-9.36	0	4	0	43	292.814	2	↓ MOL2 SDF SMILES Flexibase

54669318

Analogs

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Popular Name: 7-chloro-3-[(1S)-tetralin-1-yl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[(1S)-tetralin-1-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	10.51	-10.44	0	4	0	43	284.75	1	↓ MOL2 SDF SMILES Flexibase

54669319

Analogs

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Popular Name: 7-chloro-3-[(1R)-tetralin-1-yl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[(1R)-tetralin-1-yl]-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.12	10.51	-10.47	0	4	0	43	284.75	1	↓ MOL2 SDF SMILES Flexibase

24985375

Analogs

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Popular Name: 7-(4-phenylphenoxy)-[1,2,4]triazolo[3,4-f]pyrimidine 7-(4-phenylphenoxy)-[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)	3.54	11.23	-14.66	0	5	0	52	288.31	3	↓ MOL2 SDF SMILES Flexibase

54701362

Analogs

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Popular Name: 2-(7-chloro-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)-2-methyl-propan-1-ol 2-(7-chloro-[1,2,4]triazolo[3,4-…

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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)	1.29	3.81	-8.47	1	5	0	63	226.667	2	↓ MOL2 SDF SMILES Flexibase

61415637

Analogs

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Popular Name: 5-(7-chloro-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)quinoline 5-(7-chloro-[1,2,4]triazolo[3,4-…

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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)	3.04	8.99	-11.48	0	5	0	56	281.706	1	↓ MOL2 SDF SMILES Flexibase

61415638

Analogs

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Popular Name: 8-(7-chloro-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)quinoline 8-(7-chloro-[1,2,4]triazolo[3,4-…

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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)	2.74	9.13	-15.84	0	5	0	56	281.706	1	↓ MOL2 SDF SMILES Flexibase

61415639

Analogs

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Popular Name: 6-(7-chloro-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)quinoxaline 6-(7-chloro-[1,2,4]triazolo[3,4-…

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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)	2.55	6.86	-10.74	0	6	0	69	282.694	1	↓ MOL2 SDF SMILES Flexibase

61415642

Analogs

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Popular Name: 6-(7-chloro-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)quinoline 6-(7-chloro-[1,2,4]triazolo[3,4-…

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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)	2.76	8.81	-12.05	0	5	0	56	281.706	1	↓ MOL2 SDF SMILES Flexibase

61445049

Analogs

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Popular Name: 7-chloro-3-(2-methoxy-3-pyridyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2-methoxy-3-pyridyl)…

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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)	1.89	5.43	-13.3	0	6	0	65	261.672	2	↓ MOL2 SDF SMILES Flexibase

61448169

Analogs

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

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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)	1.73	9.23	-64.11	0	6	-1	83	253.241	2	↓ MOL2 SDF SMILES Flexibase

61448174

Analogs

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Popular Name: (1S,2R)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohexanecarboxylic (1S,2R)-2-(7-methyl-[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)	1.19	9.42	-59.4	0	6	-1	83	259.289	2	↓ MOL2 SDF SMILES Flexibase

61448177

Analogs

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Popular Name: (1S,2S)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohexanecarboxylic (1S,2S)-2-(7-methyl-[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)	1.19	9.05	-51.41	0	6	-1	83	259.289	2	↓ MOL2 SDF SMILES Flexibase

61448179

Analogs

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Popular Name: (1R,2R)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohexanecarboxylic (1R,2R)-2-(7-methyl-[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)	1.19	9.34	-53.53	0	6	-1	83	259.289	2	↓ MOL2 SDF SMILES Flexibase

61448183

Analogs

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Popular Name: (1R,2S)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohexanecarboxylic (1R,2S)-2-(7-methyl-[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)	1.19	9.38	-62.23	0	6	-1	83	259.289	2	↓ MOL2 SDF SMILES Flexibase

61448187

Analogs

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Popular Name: (1S,6R)-6-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6R)-6-(7-methyl-[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)	0.70	9.57	-57.6	0	6	-1	83	257.273	2	↓ MOL2 SDF SMILES Flexibase

61448191

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Popular Name: (1S,6S)-6-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1S,6S)-6-(7-methyl-[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)	0.70	8.89	-51.31	0	6	-1	83	257.273	2	↓ MOL2 SDF SMILES Flexibase

61448194

Analogs

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Popular Name: (1R,6R)-6-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6R)-6-(7-methyl-[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)	0.70	9.18	-53.57	0	6	-1	83	257.273	2	↓ MOL2 SDF SMILES Flexibase

61448197

Analogs

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Popular Name: (1R,6S)-6-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclohex-3-ene-1-carboxylic (1R,6S)-6-(7-methyl-[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)	0.70	9.41	-60.41	0	6	-1	83	257.273	2	↓ MOL2 SDF SMILES Flexibase

61448200

Analogs

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Popular Name: 1-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]cyclopentanecarboxylic 1-[(7-methyl-[1,2,4]triazolo[3,4…

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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)	1.10	9.14	-63.13	0	6	-1	83	259.289	3	↓ MOL2 SDF SMILES Flexibase

61448202

Analogs

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Popular Name: (2S)-2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]butanoic (2S)-2,3-dimethyl-2-[(7-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)	1.35	8.81	-61.59	0	6	-1	83	261.305	4	↓ MOL2 SDF SMILES Flexibase

61448205

Analogs

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Popular Name: (2R)-2,3-dimethyl-2-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]butanoic (2R)-2,3-dimethyl-2-[(7-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)	1.35	9.1	-64.06	0	6	-1	83	261.305	4	↓ MOL2 SDF SMILES Flexibase

61448209

Analogs

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Popular Name: 2-ethyl-2-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]butanoic 2-ethyl-2-[(7-methyl-[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)	1.44	8.84	-47.7	0	6	-1	83	261.305	5	↓ MOL2 SDF SMILES Flexibase

61448211

Analogs

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Popular Name: 1-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]cycloheptanecarboxylic 1-[(7-methyl-[1,2,4]triazolo[3,4…

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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)	2.11	8.37	-40.74	0	6	-1	83	287.343	3	↓ MOL2 SDF SMILES Flexibase

61448213

Analogs

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Popular Name: 1-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]cyclohexanecarboxylic 1-[(7-methyl-[1,2,4]triazolo[3,4…

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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)	1.60	9.92	-49.51	0	6	-1	83	273.316	3	↓ MOL2 SDF SMILES Flexibase

61448216

Analogs

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Popular Name: 5-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)pentanoic 5-(7-methyl-[1,2,4]triazolo[3,4-…

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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)	0.66	8.98	-50.28	0	6	-1	83	233.251	5	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	0.66	7	-15.17	1	6	0	80	234.259	5	↓ MOL2 SDF SMILES Flexibase

61448218

Analogs

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Popular Name: 2-[1-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]cyclohexyl]acetic 2-[1-[(7-methyl-[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)	1.88	10.01	-58.23	0	6	-1	83	287.343	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.04	-10.79	1	6	0	80	288.351	4	↓ MOL2 SDF SMILES Flexibase

61448222

Analogs

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Popular Name: (1S,2R)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclopropanecarboxylic (1S,2R)-2-(7-methyl-[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)	0.02	7.82	-60.14	0	6	-1	83	217.208	2	↓ MOL2 SDF SMILES Flexibase

61448225

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,2S)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclopropanecarboxylic (1S,2S)-2-(7-methyl-[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)	0.02	8.25	-45.88	0	6	-1	83	217.208	2	↓ MOL2 SDF SMILES Flexibase

61448226

Analogs

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Popular Name: (1R,2R)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclopropanecarboxylic (1R,2R)-2-(7-methyl-[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)	0.02	8.25	-46.59	0	6	-1	83	217.208	2	↓ MOL2 SDF SMILES Flexibase

61448231

Analogs

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Popular Name: (1R,2S)-2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)cyclopropanecarboxylic (1R,2S)-2-(7-methyl-[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)	0.02	8.19	-60.05	0	6	-1	83	217.208	2	↓ MOL2 SDF SMILES Flexibase

61448234

Analogs

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Popular Name: 2-[1-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methyl]cyclopentyl]acetic 2-[1-[(7-methyl-[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)	1.37	9.46	-58.81	0	6	-1	83	273.316	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.37	7.48	-11.74	1	6	0	80	274.324	4	↓ MOL2 SDF SMILES Flexibase

61448237

Analogs

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Popular Name: 2-[(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)methoxy]acetic 2-[(7-methyl-[1,2,4]triazolo[3,4…

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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)	-0.61	6.67	-53.27	0	7	-1	92	221.196	4	↓ MOL2 SDF SMILES Flexibase

15935398

Analogs

39982219
39982221
4966028

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Popular Name: 2-[(5-amino-7-methyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide 2-[(5-amino-7-methyl-[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)	2.29	8.67	-13.14	3	7	0	98	348.819	4	↓ MOL2 SDF SMILES Flexibase

15935645

Analogs

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Popular Name: 2-[(5-amino-7-propyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)sulfanyl]-N-cyclohexyl-N-methyl-acetamide 2-[(5-amino-7-propyl-[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)	3.14	11.29	-11.11	2	7	0	89	362.503	6	↓ MOL2 SDF SMILES Flexibase

15936076

Analogs

35315140

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-8-ethyl-7-methyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)sulfanyl]-N-cyclohexyl-acetamide 2-[(5-amino-8-ethyl-7-methyl-[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)	2.66	9.19	-12.31	3	7	0	98	348.476	5	↓ MOL2 SDF SMILES Flexibase

15936077

Analogs

35315355

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(5-amino-7-methyl-[1,2,4]triazolo[5,4-f]pyrimidin-3-yl)sulfanyl]-N-cyclohexyl-acetamide 2-[(5-amino-7-methyl-[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)	1.82	7.94	-12	3	7	0	98	320.422	4	↓ MOL2 SDF SMILES Flexibase

62666520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-3-(5-fluoro-2-methyl-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(5-fluoro-2-methyl-ph…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.32	9.2	-7.82	0	4	0	43	262.675	1	↓ MOL2 SDF SMILES Flexibase

62778018

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-3-(1H-pyrazol-5-yl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(1H-pyrazol-5-yl)-[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)	1.04	5.21	-8.57	1	6	0	72	220.623	1	↓ MOL2 SDF SMILES Flexibase

62823665

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)-5-nitro-aniline 2-(7-methyl-[1,2,4]triazolo[3,4-…

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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)	1.57	6.86	-12.21	2	8	0	115	270.252	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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Structural Results Found: (before additional filtering)

SQL Query Was

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