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ZINC Item

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65154488

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 5,7-dimethyl-2-[[(2S)-tetrahydro…

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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	6.09	-9.79	0	6	0	61	248.286	2	↓ MOL2 SDF SMILES Flexibase

65154490

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-dimethyl-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 5,7-dimethyl-2-[[(2R)-tetrahydro…

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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	6.08	-10.72	0	6	0	61	248.286	2	↓ MOL2 SDF SMILES Flexibase

65154491

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(2-chloro-4-fluoro-phenyl)methyl]-5-isopropyl-7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 2-[(2-chloro-4-fluoro-phenyl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.31	10.73	-7.11	0	5	0	52	334.782	3	↓ MOL2 SDF SMILES Flexibase

65154497

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-5-isopropyl-2-[[(2S)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 7-ethyl-5-isopropyl-2-[[(2S)-tet…

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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	8.2	-9.25	0	6	0	61	290.367	4	↓ MOL2 SDF SMILES Flexibase

65154499

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-ethyl-5-isopropyl-2-[[(2R)-tetrahydrofuran-2-yl]methyl]-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 7-ethyl-5-isopropyl-2-[[(2R)-tet…

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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	8.18	-10.19	0	6	0	61	290.367	4	↓ MOL2 SDF SMILES Flexibase

65154500

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-ethyl-5-isopropyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetonitrile 2-(7-ethyl-5-isopropyl-3-oxo-[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)	1.30	7.66	-11.1	0	6	0	76	245.286	3	↓ MOL2 SDF SMILES Flexibase

65154521

Analogs

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Popular Name: N-cyclopentyl-2-[5-(4-fluorophenyl)-7-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]acetamide N-cyclopentyl-2-[5-(4-fluorophen…

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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	9.39	-15.97	1	7	0	81	369.4	4	↓ MOL2 SDF SMILES Flexibase

65154527

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2,7-dimethyl-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 2,7-dimethyl-5-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)	1.91	7.61	-9.58	0	5	0	52	240.266	1	↓ MOL2 SDF SMILES Flexibase

65154529

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-methyl-3-oxo-5-phenyl-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetonitrile 2-(7-methyl-3-oxo-5-phenyl-[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)	1.70	8.3	-13.19	0	6	0	76	265.276	2	↓ MOL2 SDF SMILES Flexibase

65154530

Analogs

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Popular Name: 2-allyl-7,8-dimethyl-5-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 2-allyl-7,8-dimethyl-5-(3-pyridy…

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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	7.7	-11.76	0	6	0	65	281.319	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.86	8.16	-34.46	1	6	1	66	282.327	3	↓ MOL2 SDF SMILES Flexibase

65154532

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8-dimethyl-2-phenethyl-5-(3-pyridyl)-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 7,8-dimethyl-2-phenethyl-5-(3-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)	3.02	10.94	-11.81	0	6	0	65	345.406	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.02	11.4	-35.17	1	6	1	66	346.414	4	↓ MOL2 SDF SMILES Flexibase

65154534

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7,8-dimethyl-2-propyl-5-(4-pyridyl)-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 7,8-dimethyl-2-propyl-5-(4-pyrid…

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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	8.02	-9.55	0	6	0	65	283.335	3	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.88	8.48	-37.4	1	6	1	66	284.343	3	↓ MOL2 SDF SMILES Flexibase

65154536

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-allyl-5-ethyl-7,8-dimethyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 2-allyl-5-ethyl-7,8-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)	1.48	7.87	-7.85	0	5	0	52	232.287	3	↓ MOL2 SDF SMILES Flexibase

65154537

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetonitrile 2-(5-ethyl-7,8-dimethyl-3-oxo-[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)	0.62	7.08	-11.68	0	6	0	76	231.259	2	↓ MOL2 SDF SMILES Flexibase

65154539

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-ethyl-7,8-dimethyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)methyl]benzonitrile 3-[(5-ethyl-7,8-dimethyl-3-oxo-[…

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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)	2.16	10.72	-9.77	0	6	0	76	307.357	3	↓ MOL2 SDF SMILES Flexibase

65154540

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-diethyl-2,8-dimethyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 5,7-diethyl-2,8-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)	1.41	7.06	-7.54	0	5	0	52	220.276	2	↓ MOL2 SDF SMILES Flexibase

65154543

Analogs

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Popular Name: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-5,7-diethyl-8-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 2-[(3,5-dimethylisoxazol-4-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.86	9.29	-10.26	0	7	0	78	315.377	4	↓ MOL2 SDF SMILES Flexibase

65154544

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5,7-diethyl-8-methyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-[1,2,4]triazolo[3,4-f]pyrimidin-3-one 5,7-diethyl-8-methyl-2-[(3-methy…

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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	6.46	-11.98	0	8	0	91	302.338	4	↓ MOL2 SDF SMILES Flexibase

65154547

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-5,7-diethyl-8-methyl-[1,2,4]triazolo[3,4-f]pyrimidin- 2-[(3-cyclopropyl-1,2,4-oxadiazo…

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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)	1.45	7.98	-11.96	0	8	0	91	328.376	5	↓ MOL2 SDF SMILES Flexibase

65154549

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(7-ethyl-5-isopropyl-8-methyl-3-oxo-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl)acetonitrile 2-(7-ethyl-5-isopropyl-8-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)	1.68	8.11	-11.33	0	6	0	76	259.313	3	↓ MOL2 SDF SMILES Flexibase

65154551

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3,5-dimethylisoxazol-4-yl)methyl]-7-ethyl-5-isopropyl-8-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3 2-[(3,5-dimethylisoxazol-4-yl)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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.34	9.66	-10.34	0	7	0	78	329.404	4	↓ MOL2 SDF SMILES Flexibase

65154552

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-7-ethyl-5-isopropyl-8-methyl-[1,2,4]triazolo[3,4-f]py 2-[(3-cyclopropyl-1,2,4-oxadiazo…

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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)	1.93	8.35	-12.18	0	8	0	91	342.403	5	↓ MOL2 SDF SMILES Flexibase

67226409

Analogs

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Popular Name: N-cyclohexyl-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]ac N-cyclohexyl-2-[7-methyl-3-oxo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.82	10.85	-15.94	1	7	0	81	433.434	5	↓ MOL2 SDF SMILES Flexibase

67226410

Analogs

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Popular Name: N-(4-dimethylaminophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyri N-(4-dimethylaminophenyl)-2-[7-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.71	11.45	-17.86	1	8	0	85	470.455	6	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	3.71	12.21	-82.09	2	8	0	86	471.463	6	↓ MOL2 SDF SMILES Flexibase

67226411

Analogs

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Popular Name: N-butyl-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]acetami N-butyl-2-[7-methyl-3-oxo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.35	9.68	-15.82	1	7	0	81	407.396	7	↓ MOL2 SDF SMILES Flexibase

67226413

Analogs

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Popular Name: N-(2-furylmethyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2- N-(2-furylmethyl)-2-[7-methyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.57	9.29	-15.87	1	8	0	94	431.374	6	↓ MOL2 SDF SMILES Flexibase

67226415

Analogs

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Popular Name: N-[(2-chlorophenyl)methyl]-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyr N-[(2-chlorophenyl)methyl]-2-[7-…

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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)	3.94	11.58	-16.21	1	7	0	81	475.858	6	↓ MOL2 SDF SMILES Flexibase

67226418

Analogs

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Popular Name: 2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triaz 2-[2-(3,4-dihydro-2H-quinolin-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)	4.37	13.59	-17.86	0	7	0	73	467.451	4	↓ MOL2 SDF SMILES Flexibase

67226420

Analogs

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Popular Name: N-(3-methoxyphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin- N-(3-methoxyphenyl)-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)	3.64	10.34	-20.04	1	8	0	91	457.412	6	↓ MOL2 SDF SMILES Flexibase

67226422

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-[2-(trifluor 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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)	4.46	12.34	-14.54	1	7	0	81	495.383	6	↓ MOL2 SDF SMILES Flexibase

67226424

Analogs

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Popular Name: ethyl 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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.16	12.61	-19.1	1	9	0	108	499.449	8	↓ MOL2 SDF SMILES Flexibase

67226426

Analogs

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Popular Name: N-ethyl-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-phen N-ethyl-2-[7-methyl-3-oxo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.23	13.49	-16.82	0	7	0	73	455.44	6	↓ MOL2 SDF SMILES Flexibase

67226427

Analogs

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Popular Name: N-(2-cyclohexen-1-ylethyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyr N-(2-cyclohexen-1-ylethyl)-2-[7-…

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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)	4.29	12.16	-16.14	1	7	0	81	459.472	7	↓ MOL2 SDF SMILES Flexibase

67226430

Analogs

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Popular Name: N-butyl-N-ethyl-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl N-butyl-N-ethyl-2-[7-methyl-3-ox…

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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)	3.97	12.67	-15.86	0	7	0	73	435.45	8	↓ MOL2 SDF SMILES Flexibase

67226432

Analogs

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Popular Name: 2-[2-[(2R)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[ 2-[2-[(2R)-2-ethyl-1-piperidyl]-…

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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)	3.93	12.45	-15.06	0	7	0	73	447.461	5	↓ MOL2 SDF SMILES Flexibase

67226434

Analogs

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Popular Name: 2-[2-[(2S)-2-ethyl-1-piperidyl]-2-oxo-ethyl]-7-methyl-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[ 2-[2-[(2S)-2-ethyl-1-piperidyl]-…

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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)	3.93	12.47	-14.72	0	7	0	73	447.461	5	↓ MOL2 SDF SMILES Flexibase

67226436

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(p-tolylmeth 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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	11.83	-15.39	1	7	0	81	455.44	6	↓ MOL2 SDF SMILES Flexibase

67226438

Analogs

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Popular Name: N-(4-isopropylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidi N-(4-isopropylphenyl)-2-[7-methy…

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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)	5.12	12.96	-16.63	1	7	0	81	469.467	6	↓ MOL2 SDF SMILES Flexibase

67226439

Analogs

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Popular Name: N-(3-chlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2 N-(3-chlorophenyl)-2-[7-methyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.27	11.56	-18.03	1	7	0	81	461.831	5	↓ MOL2 SDF SMILES Flexibase

67226441

Analogs

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Popular Name: N-(2-ethoxyphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2 N-(2-ethoxyphenyl)-2-[7-methyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.00	11.4	-15.97	1	8	0	91	471.439	7	↓ MOL2 SDF SMILES Flexibase

67226443

Analogs

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Popular Name: ethyl 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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	12.93	-15.67	1	9	0	108	499.449	8	↓ MOL2 SDF SMILES Flexibase

67226447

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(2,4,6-trime 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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)	3.88	13.28	-16.19	1	7	0	81	469.467	5	↓ MOL2 SDF SMILES Flexibase

67226448

Analogs

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Popular Name: N-(2,6-dimethylphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimid N-(2,6-dimethylphenyl)-2-[7-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)	3.48	12.57	-15.98	1	7	0	81	455.44	5	↓ MOL2 SDF SMILES Flexibase

67226450

Analogs

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Popular Name: N-methyl-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-phe N-methyl-2-[7-methyl-3-oxo-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.86	12.73	-17.43	0	7	0	73	441.413	5	↓ MOL2 SDF SMILES Flexibase

67226452

Analogs

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Popular Name: N-(4-chloro-2-fluoro-phenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]p N-(4-chloro-2-fluoro-phenyl)-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)	4.38	11.67	-13.53	1	7	0	81	479.821	5	↓ MOL2 SDF SMILES Flexibase

67226454

Analogs

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Popular Name: N-(3-chloro-4-fluoro-phenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]p N-(3-chloro-4-fluoro-phenyl)-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)	4.38	11.61	-18.81	1	7	0	81	479.821	5	↓ MOL2 SDF SMILES Flexibase

67226456

Analogs

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Popular Name: 2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2-yl]-N-(3-methylsul 2-[7-methyl-3-oxo-5-[4-(trifluor…

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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)	4.02	12.06	-19.62	1	7	0	81	473.48	6	↓ MOL2 SDF SMILES Flexibase

67226458

Analogs

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Popular Name: N-(2-ethyl-6-methyl-phenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]py N-(2-ethyl-6-methyl-phenyl)-2-[7…

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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)	3.94	13.31	-15.9	1	7	0	81	469.467	6	↓ MOL2 SDF SMILES Flexibase

67226461

Analogs

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Popular Name: N-(4-chlorophenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidin-2 N-(4-chlorophenyl)-2-[7-methyl-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.29	11.56	-16.48	1	7	0	81	461.831	5	↓ MOL2 SDF SMILES Flexibase

67226463

Analogs

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Popular Name: N-(3,4-dimethoxyphenyl)-2-[7-methyl-3-oxo-5-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimi N-(3,4-dimethoxyphenyl)-2-[7-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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.26	10.24	-19.64	1	9	0	100	487.438	7	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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SQL Query Was

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