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ZINC Item

Suppliers, Protomers, & Similar Substances

22651953

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2S)-N'-[5-(4-methoxyphenyl)-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]-N,N-dimethyl-propane-1,2-diamine (2S)-N'-[5-(4-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)	2.13	11.54	-54.61	2	7	1	69	327.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.85	-14.05	1	7	0	68	326.404	6	↓ MOL2 SDF SMILES Flexibase

22651957

Analogs

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Popular Name: (2R)-N'-[5-(4-methoxyphenyl)-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]-N,N-dimethyl-propane-1,2-diamine (2R)-N'-[5-(4-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)	2.13	11.41	-54.86	2	7	1	69	327.412	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.13	8.73	-13.96	1	7	0	68	326.404	6	↓ MOL2 SDF SMILES Flexibase

22656384

Analogs

23320291

Draw Identity 99% 90% 80% 70%

Popular Name: N,N,N'-triethyl-N'-(5-phenyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl)ethane-1,2-diamine N,N,N'-triethyl-N'-(5-phenyl-[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)	3.12	13.67	-57.02	1	6	1	51	339.467	8	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.12	11.47	-11.51	0	6	0	50	338.459	8	↓ MOL2 SDF SMILES Flexibase

22659236

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-diethyl-N'-[5-(4-methoxyphenyl)-[1,2,4]triazolo[5,1-b]pyrimidin-7-yl]propane-1,3-diamine N,N-diethyl-N'-[5-(4-methoxyphen…

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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	12.31	-56.35	2	7	1	69	355.466	9	↓ MOL2 SDF SMILES Flexibase

22667492

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N,N-bis(2-ethoxyethyl)-5-phenyl-[1,2,4]triazolo[5,1-b]pyrimidin-7-amine N,N-bis(2-ethoxyethyl)-5-phenyl-…

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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)	2.68	11.03	-17.66	0	7	0	65	355.442	10	↓ MOL2 SDF SMILES Flexibase

12399061

Analogs

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Popular Name: 3-[5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic 3-[5-phenyl-7-(trifluoromethyl)-…

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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)	2.67	2.45	-55.34	0	6	-1	83	335.265	5	↓ MOL2 SDF SMILES Flexibase

12399063

Analogs

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Popular Name: 3-[5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanoic 3-[5-(4-fluorophenyl)-7-(trifluo…

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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)	2.83	3.19	-54.97	0	6	-1	83	353.255	5	↓ MOL2 SDF SMILES Flexibase

58341077

Analogs

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Popular Name: 5-(2,6-difluorophenyl)-2-(methylcarbamoyl)-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylic 5-(2,6-difluorophenyl)-2-(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)	1.07	7.17	-57.51	1	8	-1	112	332.246	3	↓ MOL2 SDF SMILES Flexibase

1384387

Analogs

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Popular Name: 5-(3-fluoro-4-methoxyphenyl)-6-methyl-2-(methylsulfanyl)[1,2,4]triazolo[1,5-a]pyrimidine 5-(3-fluoro-4-methoxyphenyl)-6-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)	3.18	9.11	-13.87	0	5	0	52	304.35	3	↓ MOL2 SDF SMILES Flexibase

2799977

Analogs

2800247

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(2-methoxyphenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-(2-methoxyphenyl)-7-(trifluoro…

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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)	2.88	3.69	-13.67	0	5	0	52	294.236	3	↓ MOL2 SDF SMILES Flexibase

2799984

Analogs

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Popular Name: 5-(4-chlorophenyl)-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-(4-chlorophenyl)-7-(difluorome…

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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)	3.19	2.48	-18.6	0	4	0	43	280.665	2	↓ MOL2 SDF SMILES Flexibase

2799985

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(difluoromethyl)-5-(3,4-dimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-5-(3,4-dimeth…

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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	2.99	-16.84	0	6	0	61	306.272	4	↓ MOL2 SDF SMILES Flexibase

2800045

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(difluoromethyl)-5-(4-ethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-5-(4-ethylphe…

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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)	3.43	3.11	-18.26	0	4	0	43	274.274	3	↓ MOL2 SDF SMILES Flexibase

2800079

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-methoxyphenyl)-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-(4-methoxyphenyl)-7-(1,1,2,2,2…

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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)	3.56	4.59	-10.95	0	5	0	52	344.243	4	↓ MOL2 SDF SMILES Flexibase

2800116

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(4-fluorophenyl)-7-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate 5-(4-fluorophenyl)-7-(1,1,2,2,2-…

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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)	3.35	4.19	-56.53	0	6	-1	83	375.208	4	↓ MOL2 SDF SMILES Flexibase

2800148

Analogs

204302

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(difluoromethyl)-5-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-5-(4-methoxyp…

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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	9.26	-19.17	0	5	0	52	276.246	3	↓ MOL2 SDF SMILES Flexibase

2800180

Analogs

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Popular Name: 7-(difluoromethyl)-5-(p-tolyl)-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-5-(p-tolyl)-[…

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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)	2.96	10.63	-18.44	0	4	0	43	260.247	2	↓ MOL2 SDF SMILES Flexibase

2800247

Analogs

2799977

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(difluoromethyl)-5-(2-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-5-(2-methoxyp…

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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)	2.52	9.82	-15.85	0	5	0	52	276.246	3	↓ MOL2 SDF SMILES Flexibase

2800268

Analogs

36619591

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(difluoromethyl)-5-(p-tolyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate 7-(difluoromethyl)-5-(p-tolyl)-[…

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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)	2.64	1.84	-71.52	0	6	-1	83	303.248	3	↓ MOL2 SDF SMILES Flexibase

2800331

Analogs

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Popular Name: 7-(difluoromethyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-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)	2.51	2.63	-13.27	0	4	0	43	246.22	2	↓ MOL2 SDF SMILES Flexibase

2800367

Analogs

204486

Draw Identity 99% 90% 80% 70%

Popular Name: 7-(difluoromethyl)-5-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-5-(4-fluoroph…

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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)	2.68	3.37	-19.2	0	4	0	43	264.21	2	↓ MOL2 SDF SMILES Flexibase

2800502

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[4-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-[4-(difluoromethoxy)phenyl]-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)	3.48	4.27	-14.4	0	5	0	52	330.216	4	↓ MOL2 SDF SMILES Flexibase

2800565

Analogs

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Popular Name: 4-[7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]phenol 4-[7-(trifluoromethyl)-[1,2,4]tr…

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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)	2.39	7.21	-12.51	1	5	0	63	280.209	2	↓ MOL2 SDF SMILES Flexibase

2800572

Analogs

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Popular Name: 5-(4-bromophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-(4-bromophenyl)-7-(trifluorome…

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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	2.5	-10.82	0	4	0	43	343.106	2	↓ MOL2 SDF SMILES Flexibase

2800633

Analogs

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Popular Name: 7-(difluoromethyl)-5-(3,4-dimethylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine 7-(difluoromethyl)-5-(3,4-dimeth…

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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)	3.34	11.27	-13.32	0	4	0	43	274.274	2	↓ MOL2 SDF SMILES Flexibase

2801293

Analogs

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Popular Name: 5-(4-bromophenyl)-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-(4-bromophenyl)-7-(difluoromet…

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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	1.87	-18.5	0	4	0	43	325.116	2	↓ MOL2 SDF SMILES Flexibase

2802103

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-(3,4-dichlorophenyl)-7-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-(3,4-dichlorophenyl)-7-(difluo…

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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)	3.80	11.01	-14.87	0	4	0	43	315.11	2	↓ MOL2 SDF SMILES Flexibase

2802210

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-[3-(difluoromethoxy)phenyl]-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-[3-(difluoromethoxy)phenyl]-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)	3.46	4.26	-14.14	0	5	0	52	330.216	4	↓ MOL2 SDF SMILES Flexibase

2802452

Analogs

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Popular Name: 5-(4-fluorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate 5-(4-fluorophenyl)-7-(trifluorom…

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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)	2.71	2.88	-58.72	0	6	-1	83	325.201	3	↓ MOL2 SDF SMILES Flexibase

2802775

Analogs

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Popular Name: 5-(3,4-dichlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine 5-(3,4-dichlorophenyl)-7-(triflu…

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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)	4.15	2.93	-12.74	0	4	0	43	333.1	2	↓ MOL2 SDF SMILES Flexibase

2807410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 5-phenyl-N-propyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide 5-phenyl-N-propyl-7-(trifluorome…

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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	0.84	-13.79	1	6	0	72	349.316	5	↓ MOL2 SDF SMILES Flexibase

69929355

Analogs

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Popular Name: N-methyl-N-[(1S)-1-methyl-2-methylsulfonyl-ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-methyl-N-[(1S)-1-methyl-2-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)	1.69	10.14	-23.73	0	7	0	80	345.428	5	↓ MOL2 SDF SMILES Flexibase

69929357

Analogs

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Popular Name: N-methyl-N-[(1R)-1-methyl-2-methylsulfonyl-ethyl]-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine N-methyl-N-[(1R)-1-methyl-2-meth…

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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)	1.69	10.57	-25.87	0	7	0	80	345.428	5	↓ MOL2 SDF SMILES Flexibase

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