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ZINC Item

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61700477

Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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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)	2.28	5.84	-51.67	3	5	1	67	299.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	4.67	-8.46	2	5	0	63	298.799	4	↓ MOL2 SDF SMILES Flexibase

61700478

Analogs

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Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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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)	2.28	5.85	-52.53	3	5	1	67	299.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.28	4.67	-9.08	2	5	0	63	298.799	4	↓ MOL2 SDF SMILES Flexibase

61700479

Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(ethylamin…

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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)	2.65	6.71	-50.34	3	5	1	67	313.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.6	-9.18	2	5	0	63	312.826	5	↓ MOL2 SDF SMILES Flexibase

61700480

Analogs

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Popular Name: 3-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(ethylamin…

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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)	2.65	6.69	-51.1	3	5	1	67	313.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.58	-8.41	2	5	0	63	312.826	5	↓ MOL2 SDF SMILES Flexibase

61700481

Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(propylami…

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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	7.46	-51.36	3	5	1	67	327.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.35	-9.12	2	5	0	63	326.853	6	↓ MOL2 SDF SMILES Flexibase

61700482

Analogs

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Popular Name: 3-[2-chloro-4-[(1R)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(propylami…

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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	7.44	-52.22	3	5	1	67	327.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.33	-8.29	2	5	0	63	326.853	6	↓ MOL2 SDF SMILES Flexibase

61700483

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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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)	0.03	4.08	-57.37	4	5	1	78	285.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	3.77	-8.58	3	5	0	77	284.772	3	↓ MOL2 SDF SMILES Flexibase

61700484

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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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)	0.03	4.07	-58.33	4	5	1	78	285.78	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.03	3.74	-9.49	3	5	0	77	284.772	3	↓ MOL2 SDF SMILES Flexibase

61700485

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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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)	2.41	5.92	-52.69	3	5	1	67	344.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	4.74	-8.49	2	5	0	63	343.25	4	↓ MOL2 SDF SMILES Flexibase

61700486

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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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)	2.41	5.91	-51.73	3	5	1	67	344.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.41	4.73	-9.3	2	5	0	63	343.25	4	↓ MOL2 SDF SMILES Flexibase

61700487

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(ethylamino…

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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	6.76	-51.25	3	5	1	67	358.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.66	-8.78	2	5	0	63	357.277	5	↓ MOL2 SDF SMILES Flexibase

61700488

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(ethylamino…

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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	6.75	-50.44	3	5	1	67	358.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.64	-8.18	2	5	0	63	357.277	5	↓ MOL2 SDF SMILES Flexibase

61700489

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(propylamin…

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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)	3.29	7.51	-52.24	3	5	1	67	372.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.42	-8.76	2	5	0	63	371.304	6	↓ MOL2 SDF SMILES Flexibase

61700490

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(propylamino)ethyl]phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(propylamin…

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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)	3.29	7.52	-51.38	3	5	1	67	372.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.4	-8.09	2	5	0	63	371.304	6	↓ MOL2 SDF SMILES Flexibase

61700491

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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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)	0.16	4.15	-58.43	4	5	1	78	330.231	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.84	-8.61	3	5	0	77	329.223	3	↓ MOL2 SDF SMILES Flexibase

61700492

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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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)	0.16	4.14	-57.47	4	5	1	78	330.231	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.16	3.8	-9.65	3	5	0	77	329.223	3	↓ MOL2 SDF SMILES Flexibase

61700493

Analogs

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Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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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)	2.65	6.79	-49.49	3	5	1	67	313.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.61	-9.54	2	5	0	63	312.826	5	↓ MOL2 SDF SMILES Flexibase

61700494

Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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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)	2.65	6.79	-50.46	3	5	1	67	313.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.65	5.62	-9.15	2	5	0	63	312.826	5	↓ MOL2 SDF SMILES Flexibase

61700495

Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(ethylamin…

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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)	3.03	7.66	-50.3	3	5	1	67	327.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.55	-9.18	2	5	0	63	326.853	6	↓ MOL2 SDF SMILES Flexibase

61700496

Analogs

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Popular Name: 3-[2-chloro-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(ethylamin…

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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)	3.03	7.64	-51.13	3	5	1	67	327.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.03	6.53	-8.39	2	5	0	63	326.853	6	↓ MOL2 SDF SMILES Flexibase

61700497

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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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)	0.40	5.01	-54.99	4	5	1	78	299.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.71	-9.41	3	5	0	77	298.799	4	↓ MOL2 SDF SMILES Flexibase

61700498

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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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)	0.40	5.01	-55.95	4	5	1	78	299.807	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.40	4.68	-9.53	3	5	0	77	298.799	4	↓ MOL2 SDF SMILES Flexibase

61700499

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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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	6.88	-49.38	3	5	1	67	358.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.7	-9.47	2	5	0	63	357.277	5	↓ MOL2 SDF SMILES Flexibase

61700500

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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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	6.88	-50.32	3	5	1	67	358.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	2.79	5.7	-8.99	2	5	0	63	357.277	5	↓ MOL2 SDF SMILES Flexibase

61700501

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(ethylamino…

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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	7.7	-51.14	3	5	1	67	372.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.61	-8.73	2	5	0	63	371.304	6	↓ MOL2 SDF SMILES Flexibase

61700502

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(ethylamino)ethyl]phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(ethylamino…

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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	7.7	-50.39	3	5	1	67	372.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.59	-8.15	2	5	0	63	371.304	6	↓ MOL2 SDF SMILES Flexibase

61700503

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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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)	0.53	5.1	-54.84	4	5	1	78	344.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4.8	-9.33	3	5	0	77	343.25	4	↓ MOL2 SDF SMILES Flexibase

61700504

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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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)	0.53	5.1	-55.88	4	5	1	78	344.258	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.53	4.76	-9.4	3	5	0	77	343.25	4	↓ MOL2 SDF SMILES Flexibase

61700513

Analogs

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Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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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	7.54	-49.3	3	5	1	67	327.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.37	-9.26	2	5	0	63	326.853	6	↓ MOL2 SDF SMILES Flexibase

61700514

Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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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	7.55	-50.27	3	5	1	67	327.861	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.16	6.38	-8.85	2	5	0	63	326.853	6	↓ MOL2 SDF SMILES Flexibase

61700515

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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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)	0.90	5.77	-54.82	4	5	1	78	313.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.44	-8.97	3	5	0	77	312.826	5	↓ MOL2 SDF SMILES Flexibase

61700516

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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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)	0.90	5.77	-55.84	4	5	1	78	313.834	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.44	-9.25	3	5	0	77	312.826	5	↓ MOL2 SDF SMILES Flexibase

61700517

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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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)	3.29	7.62	-49.26	3	5	1	67	372.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.44	-9.2	2	5	0	63	371.304	6	↓ MOL2 SDF SMILES Flexibase

61700518

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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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)	3.29	7.62	-50.15	3	5	1	67	372.312	6	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.29	6.45	-8.73	2	5	0	63	371.304	6	↓ MOL2 SDF SMILES Flexibase

61700519

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.04	5.84	-54.69	4	5	1	78	358.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.52	-8.88	3	5	0	77	357.277	5	↓ MOL2 SDF SMILES Flexibase

61700520

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	1.04	5.84	-55.71	4	5	1	78	358.285	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	1.04	5.52	-9.16	3	5	0	77	357.277	5	↓ MOL2 SDF SMILES Flexibase

61700521

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[2-chloro-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1R)-1-(methylami…

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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	7.27	-52.17	3	5	1	67	327.861	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.08	-8.72	2	5	0	63	326.853	5	↓ MOL2 SDF SMILES Flexibase

61700522

Analogs

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Popular Name: 3-[2-chloro-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-chloro-4-[(1S)-1-(methylami…

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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	7.26	-51.27	3	5	1	67	327.861	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.02	6.08	-8.15	2	5	0	63	326.853	5	↓ MOL2 SDF SMILES Flexibase

61700523

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-chlor…

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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)	0.76	5.48	-57.97	4	5	1	78	313.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	5.18	-8.44	3	5	0	77	312.826	4	↓ MOL2 SDF SMILES Flexibase

61700524

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-chloro-phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-chlor…

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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)	0.76	5.49	-56.96	4	5	1	78	313.834	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.76	5.16	-9.47	3	5	0	77	312.826	4	↓ MOL2 SDF SMILES Flexibase

61700525

Analogs

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Popular Name: 3-[2-bromo-4-[(1R)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1R)-1-(methylamin…

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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)	3.15	7.33	-51.34	3	5	1	67	372.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.15	-8.95	2	5	0	63	371.304	5	↓ MOL2 SDF SMILES Flexibase

61700526

Analogs

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Popular Name: 3-[2-bromo-4-[(1S)-1-(methylamino)ethyl]phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[2-bromo-4-[(1S)-1-(methylamin…

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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)	3.15	7.33	-52.27	3	5	1	67	372.312	5	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.15	6.15	-8.2	2	5	0	63	371.304	5	↓ MOL2 SDF SMILES Flexibase

61700527

Analogs

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Popular Name: 3-[4-[(1R)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1R)-1-aminoethyl]-2-bromo…

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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)	0.90	5.55	-57.05	4	5	1	78	358.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.25	-8.23	3	5	0	77	357.277	4	↓ MOL2 SDF SMILES Flexibase

61700528

Analogs

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Popular Name: 3-[4-[(1S)-1-aminoethyl]-2-bromo-phenyl]sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-[4-[(1S)-1-aminoethyl]-2-bromo…

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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)	0.90	5.56	-58.03	4	5	1	78	358.285	4	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	0.90	5.23	-9.06	3	5	0	77	357.277	4	↓ MOL2 SDF SMILES Flexibase

61702131

Analogs

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Popular Name: 3-(3-amino-4-methyl-phenyl)sulfanyl-4-methyl-1H-1,2,4-triazol-5-one 3-(3-amino-4-methyl-phenyl)sulfa…

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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)	1.42	3.52	-9.3	3	5	0	77	236.3	2	↓ MOL2 SDF SMILES Flexibase

61702132

Analogs

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Popular Name: 3-(3-amino-4-methyl-phenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one 3-(3-amino-4-methyl-phenyl)sulfa…

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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)	1.79	4.46	-9.26	3	5	0	77	250.327	3	↓ MOL2 SDF SMILES Flexibase

61702134

Analogs

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Popular Name: 3-(3-amino-4-methyl-phenyl)sulfanyl-4-propyl-1H-1,2,4-triazol-5-one 3-(3-amino-4-methyl-phenyl)sulfa…

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Don H-bond donors	H Acc H-bond acceptors	Chg Net charge	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.29	5.22	-8.97	3	5	0	77	264.354	4	↓ MOL2 SDF SMILES Flexibase

61702135

Analogs

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Popular Name: 3-(3-amino-4-methyl-phenyl)sulfanyl-4-isopropyl-1H-1,2,4-triazol-5-one 3-(3-amino-4-methyl-phenyl)sulfa…

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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)	2.15	4.93	-9.01	3	5	0	77	264.354	3	↓ MOL2 SDF SMILES Flexibase

62787849

Analogs

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Popular Name: 4-chloro-2-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic 4-chloro-2-[(4-methyl-5-oxo-1H-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)	1.73	5.58	-44.92	1	6	-1	91	284.704	3	↓ MOL2 SDF SMILES Flexibase

62787850

Analogs

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Popular Name: 4-chloro-2-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]benzoic 4-chloro-2-[(4-ethyl-5-oxo-1H-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)	2.11	6.53	-45.19	1	6	-1	91	298.731	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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