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ZINC Item

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55412195

Analogs

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Popular Name: (7S)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(4-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.17	-27.12	2	6	0	86	365.824	3	↓ MOL2 SDF SMILES Flexibase

55412196

Analogs

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Popular Name: (7R)-7-(4-chlorophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(4-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	8.75	-22.46	2	6	0	86	365.824	3	↓ MOL2 SDF SMILES Flexibase

55412197

Analogs

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Popular Name: (7S)-7-(4-bromophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(4-bromophenyl)-5-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	9.27	-27.08	2	6	0	86	410.275	3	↓ MOL2 SDF SMILES Flexibase

55412198

Analogs

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Popular Name: (7R)-7-(4-bromophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(4-bromophenyl)-5-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.63	8.86	-22.37	2	6	0	86	410.275	3	↓ MOL2 SDF SMILES Flexibase

55412199

Analogs

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Popular Name: (7S)-7-(3-bromophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(3-bromophenyl)-5-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	9.26	-28.94	2	6	0	86	410.275	3	↓ MOL2 SDF SMILES Flexibase

55412200

Analogs

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Popular Name: (7R)-7-(3-bromophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(3-bromophenyl)-5-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.61	8.85	-22.77	2	6	0	86	410.275	3	↓ MOL2 SDF SMILES Flexibase

55412201

Analogs

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Popular Name: (7S)-5-methyl-2-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-car (7S)-5-methyl-2-phenyl-7-(3,4,5-…

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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)	2.46	7.82	-32.76	2	9	0	114	421.457	6	↓ MOL2 SDF SMILES Flexibase

55412202

Analogs

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Popular Name: (7R)-5-methyl-2-phenyl-7-(3,4,5-trimethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-car (7R)-5-methyl-2-phenyl-7-(3,4,5-…

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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)	2.46	7.36	-25.74	2	9	0	114	421.457	6	↓ MOL2 SDF SMILES Flexibase

55412203

Analogs

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Popular Name: (7S)-7-(4-cyanophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-7-(4-cyanophenyl)-5-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	9.05	-29.54	2	7	0	110	356.389	3	↓ MOL2 SDF SMILES Flexibase

55412204

Analogs

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Popular Name: (7R)-7-(4-cyanophenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-7-(4-cyanophenyl)-5-methyl-…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.58	8.81	-18.87	2	7	0	110	356.389	3	↓ MOL2 SDF SMILES Flexibase

55412205

Analogs

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Popular Name: (7S)-2-(4-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-2-(4-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	9.17	-24.84	2	6	0	86	365.824	3	↓ MOL2 SDF SMILES Flexibase

55412206

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (7R)-2-(4-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-2-(4-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.50	8.74	-20.75	2	6	0	86	365.824	3	↓ MOL2 SDF SMILES Flexibase

55412207

Analogs

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Popular Name: (7S)-2-(4-chlorophenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-2-(4-chlorophenyl)-7-(4-flu…

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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)	3.67	9.24	-25.46	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412208

Analogs

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Popular Name: (7R)-2-(4-chlorophenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-2-(4-chlorophenyl)-7-(4-flu…

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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)	3.67	9.01	-15.87	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412209

Analogs

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Popular Name: (7R)-2-(4-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-2-(4-chlorophenyl)-7-(2-flu…

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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)	3.62	8.77	-22.76	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412210

Analogs

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Popular Name: (7S)-2-(4-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-2-(4-chlorophenyl)-7-(2-flu…

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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)	3.62	8.76	-22.74	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412211

Analogs

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Popular Name: (7R)-7-(2-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-7-(2-chlorophenyl)-2-(4-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)	4.13	9.16	-21.6	2	6	0	86	400.269	3	↓ MOL2 SDF SMILES Flexibase

55412212

Analogs

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Popular Name: (7S)-7-(2-chlorophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-7-(2-chlorophenyl)-2-(4-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)	4.13	9.15	-21.6	2	6	0	86	400.269	3	↓ MOL2 SDF SMILES Flexibase

55412213

Analogs

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Popular Name: (7S)-2,7-bis(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-2,7-bis(4-chlorophenyl)-5-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)	4.18	9.69	-24.74	2	6	0	86	400.269	3	↓ MOL2 SDF SMILES Flexibase

55412214

Analogs

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Popular Name: (7R)-2,7-bis(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-2,7-bis(4-chlorophenyl)-5-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)	4.18	9.46	-15.31	2	6	0	86	400.269	3	↓ MOL2 SDF SMILES Flexibase

55412215

Analogs

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Popular Name: (7S)-7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7S)-7-(3-bromophenyl)-2-(4-chlo…

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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	9.78	-26.35	2	6	0	86	444.72	3	↓ MOL2 SDF SMILES Flexibase

55412216

Analogs

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Popular Name: (7R)-7-(3-bromophenyl)-2-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7R)-7-(3-bromophenyl)-2-(4-chlo…

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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	9.37	-20.32	2	6	0	86	444.72	3	↓ MOL2 SDF SMILES Flexibase

55412225

Analogs

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Popular Name: (7S)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7S)-2-(4-chlorophenyl)-7-(4-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)	3.56	8.48	-25.57	2	7	0	95	395.85	4	↓ MOL2 SDF SMILES Flexibase

55412226

Analogs

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Popular Name: (7R)-2-(4-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7R)-2-(4-chlorophenyl)-7-(4-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)	3.56	8.23	-16.97	2	7	0	95	395.85	4	↓ MOL2 SDF SMILES Flexibase

55412229

Analogs

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Popular Name: (7S)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7S)-2-(4-chlorophenyl)-7-(3-hyd…

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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)	3.00	6.31	-28.28	3	7	0	106	381.823	3	↓ MOL2 SDF SMILES Flexibase

55412230

Analogs

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Popular Name: (7R)-2-(4-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7R)-2-(4-chlorophenyl)-7-(3-hyd…

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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)	3.00	5.9	-21.38	3	7	0	106	381.823	3	↓ MOL2 SDF SMILES Flexibase

55412231

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7S)-2-(2-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	9.55	-27.6	2	6	0	86	365.824	3	↓ MOL2 SDF SMILES Flexibase

55412232

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-5-methyl-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (7R)-2-(2-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.46	9.12	-23.49	2	6	0	86	365.824	3	↓ MOL2 SDF SMILES Flexibase

55412233

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-2-(2-chlorophenyl)-7-(4-flu…

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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)	3.62	9.62	-27.97	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412234

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-2-(2-chlorophenyl)-7-(4-flu…

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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)	3.62	9.2	-23.2	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412235

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-2-(2-chlorophenyl)-7-(2-flu…

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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)	3.57	9.7	-22.74	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412236

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-2-(2-chlorophenyl)-7-(2-flu…

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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)	3.57	9.14	-25.39	2	6	0	86	383.814	3	↓ MOL2 SDF SMILES Flexibase

55412237

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7S)-2-(2-chlorophenyl)-7-(4-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)	4.13	10.07	-27.26	2	6	0	86	400.269	3	↓ MOL2 SDF SMILES Flexibase

55412238

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(4-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-c (7R)-2-(2-chlorophenyl)-7-(4-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)	4.13	9.65	-22.74	2	6	0	86	400.269	3	↓ MOL2 SDF SMILES Flexibase

55412239

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Popular Name: (7S)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7S)-7-(4-bromophenyl)-2-(2-chlo…

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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)	4.26	10.17	-27.16	2	6	0	86	444.72	3	↓ MOL2 SDF SMILES Flexibase

55412240

Analogs

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Popular Name: (7R)-7-(4-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7R)-7-(4-bromophenyl)-2-(2-chlo…

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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)	4.26	9.76	-22.6	2	6	0	86	444.72	3	↓ MOL2 SDF SMILES Flexibase

55412241

Analogs

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Popular Name: (7S)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7S)-7-(3-bromophenyl)-2-(2-chlo…

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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)	4.24	10.16	-28.85	2	6	0	86	444.72	3	↓ MOL2 SDF SMILES Flexibase

55412242

Analogs

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Popular Name: (7R)-7-(3-bromophenyl)-2-(2-chlorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7R)-7-(3-bromophenyl)-2-(2-chlo…

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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)	4.24	9.93	-17.68	2	6	0	86	444.72	3	↓ MOL2 SDF SMILES Flexibase

55412247

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7S)-2-(2-chlorophenyl)-7-(4-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)	3.51	8.86	-28.31	2	7	0	95	395.85	4	↓ MOL2 SDF SMILES Flexibase

55412248

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7R)-2-(2-chlorophenyl)-7-(4-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)	3.51	8.43	-24.35	2	7	0	95	395.85	4	↓ MOL2 SDF SMILES Flexibase

55412251

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(4-ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyr (7R)-2-(2-chlorophenyl)-7-(4-eth…

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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	8.93	-20.48	2	8	0	105	439.903	6	↓ MOL2 SDF SMILES Flexibase

55412252

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(4-ethoxy-3-methoxy-phenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyr (7S)-2-(2-chlorophenyl)-7-(4-eth…

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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	9.72	-30.29	2	8	0	105	439.903	6	↓ MOL2 SDF SMILES Flexibase

55412253

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(4-cyanophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7S)-2-(2-chlorophenyl)-7-(4-cya…

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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	9.95	-29.69	2	7	0	110	390.834	3	↓ MOL2 SDF SMILES Flexibase

55412254

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(4-cyanophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-ca (7R)-2-(2-chlorophenyl)-7-(4-cya…

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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	9.51	-25.48	2	7	0	110	390.834	3	↓ MOL2 SDF SMILES Flexibase

55412255

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-5-methyl-7-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxam (7R)-2-(2-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	9.48	-17.6	2	6	0	86	379.851	3	↓ MOL2 SDF SMILES Flexibase

55412256

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-5-methyl-7-(m-tolyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxam (7S)-2-(2-chlorophenyl)-5-methyl…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.88	10.18	-27.6	2	6	0	86	379.851	3	↓ MOL2 SDF SMILES Flexibase

55412257

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7S)-2-(2-chlorophenyl)-7-(3-hyd…

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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)	2.95	6.68	-30.96	3	7	0	106	381.823	3	↓ MOL2 SDF SMILES Flexibase

55412258

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7R)-2-(2-chlorophenyl)-7-(3-hyd…

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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)	2.95	6.28	-24.04	3	7	0	106	381.823	3	↓ MOL2 SDF SMILES Flexibase

55412259

Analogs

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Popular Name: (7S)-2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7S)-2-(2-chlorophenyl)-7-(4-hyd…

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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)	2.98	6.71	-29.55	3	7	0	106	381.823	3	↓ MOL2 SDF SMILES Flexibase

55412260

Analogs

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Popular Name: (7R)-2-(2-chlorophenyl)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6- (7R)-2-(2-chlorophenyl)-7-(4-hyd…

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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)	2.98	6.28	-23.96	3	7	0	106	381.823	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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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 = 408509 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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