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ZINC Item

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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

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

62666520

Analogs

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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

62823665

Analogs

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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

62824285

Analogs

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

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.69	7.93	-8.32	2	5	0	69	351.151	1	↓ MOL2 SDF SMILES Flexibase

62825216

Analogs

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Popular Name: 2,4-dibromo-6-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)aniline 2,4-dibromo-6-(7-methyl-[1,2,4]t…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.16	8.16	-7.28	2	5	0	69	383.047	1	↓ MOL2 SDF SMILES Flexibase

62825866

Analogs

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Popular Name: 2,4-dimethyl-6-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)aniline 2,4-dimethyl-6-(7-methyl-[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)	2.44	8.31	-9.31	2	5	0	69	253.309	1	↓ MOL2 SDF SMILES Flexibase

62826677

Analogs

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Popular Name: 2-bromo-6-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)aniline 2-bromo-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)	2.40	7.57	-9.56	2	5	0	69	304.151	1	↓ MOL2 SDF SMILES Flexibase

63008015

Analogs

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Popular Name: 7-chloro-3-(3,4,5-trifluorophenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(3,4,5-trifluoropheny…

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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)	3.13	8.63	-8.31	0	4	0	43	284.628	1	↓ MOL2 SDF SMILES Flexibase

63009974

Analogs

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Popular Name: 2-fluoro-4-(7-methyl-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)aniline 2-fluoro-4-(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)	1.78	6.62	-13.02	2	5	0	69	243.245	1	↓ MOL2 SDF SMILES Flexibase

37288155

Analogs

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

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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)	4.20	9.71	-8.36	0	4	0	43	343.999	1	↓ MOL2 SDF SMILES Flexibase

37325175

Analogs

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

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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)	3.58	8.48	-9.54	0	5	0	52	339.58	2	↓ MOL2 SDF SMILES Flexibase

37325176

Analogs

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

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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)	3.58	9.69	-8.52	0	4	0	43	258.712	1	↓ MOL2 SDF SMILES Flexibase

37325177

Analogs

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Popular Name: 7-chloro-3-(2-ethoxyphenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2-ethoxyphenyl)-[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)	3.17	8.91	-11.88	0	5	0	52	274.711	3	↓ MOL2 SDF SMILES Flexibase

37325178

Analogs

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Popular Name: 7-chloro-3-[2-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[2-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	9.54	-13.2	0	4	0	43	298.655	2	↓ MOL2 SDF SMILES Flexibase

37325180

Analogs

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

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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)	3.61	9.8	-8.34	0	4	0	43	258.712	1	↓ MOL2 SDF SMILES Flexibase

37325181

Analogs

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

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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)	1.63	5.99	-19.2	0	6	0	77	308.75	2	↓ MOL2 SDF SMILES Flexibase

37325182

Analogs

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

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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)	4.49	10.78	-8.37	0	4	0	43	286.766	2	↓ MOL2 SDF SMILES Flexibase

37325183

Analogs

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

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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)	4.07	9.46	-6.85	0	4	0	43	299.548	1	↓ MOL2 SDF SMILES Flexibase

37325185

Analogs

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

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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)	3.68	9.27	-9.71	0	4	0	43	327.544	1	↓ MOL2 SDF SMILES Flexibase

37325187

Analogs

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

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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	8.73	-10.13	0	4	0	43	266.638	1	↓ MOL2 SDF SMILES Flexibase

37325189

Analogs

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Popular Name: 7-chloro-3-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.68	9.45	-8.97	0	4	0	43	298.655	2	↓ MOL2 SDF SMILES Flexibase

37325190

Analogs

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Popular Name: 7-chloro-3-(4-ethylphenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(4-ethylphenyl)-[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)	3.70	9.9	-8.62	0	4	0	43	258.712	2	↓ MOL2 SDF SMILES Flexibase

37325191

Analogs

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

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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	10.37	-8.46	0	4	0	43	272.739	2	↓ MOL2 SDF SMILES Flexibase

37325192

Analogs

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

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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)	3.61	9.8	-8.18	0	4	0	43	258.712	1	↓ MOL2 SDF SMILES Flexibase

37325193

Analogs

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Popular Name: 7-chloro-3-(3-methoxy-4-methyl-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(3-methoxy-4-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	8.49	-9.85	0	5	0	52	274.711	2	↓ MOL2 SDF SMILES Flexibase

37325194

Analogs

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Popular Name: 7-chloro-3-(4-chloro-2-fluoro-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(4-chloro-2-fluoro-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)	3.55	9.18	-10.92	0	4	0	43	283.093	1	↓ MOL2 SDF SMILES Flexibase

37325202

Analogs

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Popular Name: 7-chloro-3-(5-chloro-2-methoxy-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(5-chloro-2-methoxy-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)	3.44	8.49	-10.13	0	5	0	52	295.129	2	↓ MOL2 SDF SMILES Flexibase

37325204

Analogs

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Popular Name: 7-chloro-3-[2-(difluoromethoxy)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[2-(difluoromethoxy)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)	3.35	8.26	-12.17	0	5	0	52	296.664	3	↓ MOL2 SDF SMILES Flexibase

37325208

Analogs

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Popular Name: 7-chloro-3-(2,4,6-trimethylphenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2,4,6-trimethylpheny…

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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)	3.98	9.83	-8.13	0	4	0	43	272.739	1	↓ MOL2 SDF SMILES Flexibase

37325209

Analogs

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

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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	8.58	-7.46	0	4	0	43	266.638	1	↓ MOL2 SDF SMILES Flexibase

37325211

Analogs

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Popular Name: 7-chloro-3-(2,6-difluorophenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2,6-difluorophenyl)-…

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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)	3.01	8.35	-11.64	0	4	0	43	266.638	1	↓ MOL2 SDF SMILES Flexibase

37325214

Analogs

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

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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)	3.61	9.68	-9	0	4	0	43	258.712	1	↓ MOL2 SDF SMILES Flexibase

37325215

Analogs

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Popular Name: 7-chloro-3-(4-ethoxyphenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(4-ethoxyphenyl)-[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)	3.21	8.67	-9.6	0	5	0	52	274.711	3	↓ MOL2 SDF SMILES Flexibase

37325217

Analogs

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

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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)	4.07	9.6	-9.56	0	4	0	43	299.548	1	↓ MOL2 SDF SMILES Flexibase

37325222

Analogs

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Popular Name: 3-(7-chloro-[1,2,4]triazolo[3,4-f]pyrimidin-3-yl)benzonitrile 3-(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)	2.51	8.83	-14.31	0	5	0	67	255.668	1	↓ MOL2 SDF SMILES Flexibase

37325223

Analogs

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Popular Name: 7-chloro-3-(2-chloro-4-fluoro-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2-chloro-4-fluoro-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)	3.55	9.16	-9.96	0	4	0	43	283.093	1	↓ MOL2 SDF SMILES Flexibase

37325224

Analogs

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Popular Name: 7-chloro-3-(2,4-difluorophenyl)-[1,2,4]triazolo[4,3-c]pyrimidine 7-chloro-3-(2,4-difluorophenyl)-…

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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	8.73	-11.33	0	4	0	43	266.638	1	↓ MOL2 SDF SMILES Flexibase

37325225

Analogs

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

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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)	3.61	9.78	-8.53	0	4	0	43	258.712	1	↓ MOL2 SDF SMILES Flexibase

37325226

Analogs

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Popular Name: 7-chloro-3-(3-methoxyphenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(3-methoxyphenyl)-[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)	2.81	7.74	-11.4	0	5	0	52	260.684	2	↓ MOL2 SDF SMILES Flexibase

37325227

Analogs

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

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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)	4.07	9.41	-7.01	0	4	0	43	299.548	1	↓ MOL2 SDF SMILES Flexibase

37325229

Analogs

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

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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)	2.82	7.05	-9.78	0	6	0	62	290.71	3	↓ MOL2 SDF SMILES Flexibase

37325230

Analogs

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Popular Name: 7-chloro-3-(2-methoxyphenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2-methoxyphenyl)-[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)	2.79	7.98	-11.91	0	5	0	52	260.684	2	↓ MOL2 SDF SMILES Flexibase

37325232

Analogs

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

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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)	2.43	7.66	-11.92	0	6	0	62	290.71	3	↓ MOL2 SDF SMILES Flexibase

37325233

Analogs

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

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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)	4.04	9.55	-12.02	0	4	0	43	299.548	1	↓ MOL2 SDF SMILES Flexibase

37325237

Analogs

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Popular Name: 7-chloro-3-(5-chloro-2-fluoro-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(5-chloro-2-fluoro-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)	3.55	9.17	-9.84	0	4	0	43	283.093	1	↓ MOL2 SDF SMILES Flexibase

37325239

Analogs

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Popular Name: 7-chloro-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-[3-(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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.65	9.45	-11.53	0	4	0	43	298.655	2	↓ MOL2 SDF SMILES Flexibase

37325240

Analogs

Draw Identity 99% 90% 80% 70%

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

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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)	2.82	7.28	-12.2	0	6	0	62	290.71	3	↓ MOL2 SDF SMILES Flexibase

37325241

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-chloro-3-(2-chloro-6-fluoro-phenyl)-[1,2,4]triazolo[3,4-f]pyrimidine 7-chloro-3-(2-chloro-6-fluoro-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)	3.53	8.78	-10.24	0	4	0	43	283.093	1	↓ MOL2 SDF SMILES Flexibase

37325245

Analogs

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

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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)	3.68	9.28	-9.58	0	4	0	43	327.544	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 37601
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 37601 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
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