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Jasen preklop med dedupliciranimi compounds in posameznimi samples.
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Compounds 3586 Samples 0
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34 results for Pattern / motif query
Pattern / motif 34 results DB Docking_panel_21
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Query interpretation
Pattern registry Vnos: triazole_124 1,2,4-Triazole
ID 61 DB Docking_panel_21
2D structure

Z28978240

ID 61

O=C(CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1)Nc1n[nH]c(SCc2ccc(Cl)cc2)n1

Formula: C20H18ClN5O3S

MW: 443.92 | LogP: 2.50

TPSA: 108.05

Patterns:

1,2,4-Triazole
Detail
ID 62 DB Docking_panel_21
2D structure

Z56960380

ID 62

S=c1[nH]nc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1

Formula: C18H12BrN5OS

MW: 426.30 | LogP: 4.91

TPSA: 72.00

Patterns:

1,2,4-Triazole
Detail
ID 541 DB Docking_panel_21
2D structure

Z266756770

ID 541

O=C(COc1ccc2c(c1)CCC2)Nc1nc(-c2ccccc2)n[nH]1

Formula: C19H18N4O2

MW: 334.38 | LogP: 2.98

TPSA: 79.90

Patterns:

1,2,4-Triazole
Detail
ID 763 DB Docking_panel_21
2D structure

Z56802793

ID 763

Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S

Formula: C11H10N4S3

MW: 294.43 | LogP: 3.38

TPSA: 46.50

Patterns:

1,2,4-Triazole
Detail
ID 774 DB Docking_panel_21
2D structure

Z56845221

ID 774

CCn1c(CSc2nc3ccccc3s2)n[nH]c1=S

Formula: C12H12N4S3

MW: 308.46 | LogP: 3.86

TPSA: 46.50

Patterns:

1,2,4-Triazole
Detail
ID 785 DB Docking_panel_21
2D structure

Z56851286

ID 785

Nn1c(Cc2cccc3ccccc23)n[nH]c1=S

Formula: C13H12N4S

MW: 256.33 | LogP: 2.40

TPSA: 59.63

Patterns:

1,2,4-Triazole
Detail
ID 797 DB Docking_panel_21
2D structure

Z55982096

ID 797

Cc1cccc(C)c1OCc1n[nH]c(=S)n1N

Formula: C11H14N4OS

MW: 250.33 | LogP: 1.85

TPSA: 68.86

Patterns:

1,2,4-Triazole
Detail
ID 862 DB Docking_panel_21
2D structure

Z266766868

ID 862

C[C@@H](Oc1ccc(Cl)cc1)C(=O)/N=c1/[nH]nc(-c2ccccc2)[nH]1

Formula: C17H15ClN4O2

MW: 342.79 | LogP: 2.95

TPSA: 83.13

Patterns:

1,2,4-Triazole
Detail
ID 869 DB Docking_panel_21
2D structure

Z55981969

ID 869

Nn1c([C@H]2COc3ccccc3O2)n[nH]c1=S

Formula: C10H10N4O2S

MW: 250.28 | LogP: 1.17

TPSA: 78.09

Patterns:

1,2,4-Triazole
Detail
ID 880 DB Docking_panel_21
2D structure

Z266758736

ID 880

Cc1ccc(O[C@@H](C)C(=O)/N=c2/[nH]nc(-c3ccccc3)[nH]2)cc1

Formula: C18H18N4O2

MW: 322.37 | LogP: 2.61

TPSA: 83.13

Patterns:

1,2,4-Triazole
Detail
ID 954 DB Docking_panel_21
2D structure

Z266764572

ID 954

CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1n[nH]c(-c2ccccc2)n1

Formula: C18H17ClN4O2

MW: 356.81 | LogP: 3.92

TPSA: 79.90

Patterns:

1,2,4-Triazole
Detail
ID 1128 DB Docking_panel_21
2D structure

Z266764884

ID 1128

Cc1cc(C)cc(OCC(=O)Nc2n[nH]c(-c3ccccc3)n2)c1

Formula: C18H18N4O2

MW: 322.37 | LogP: 3.11

TPSA: 79.90

Patterns:

1,2,4-Triazole
Detail
ID 1210 DB Docking_panel_21
2D structure

KB_Leish_48

ID 1210

Cc1nc(-c2nc(NCc3ccc(Cl)cc3)c3cccnc3c2O)n[nH]1

Formula: C18H15ClN6O

MW: 366.81 | LogP: 3.69

TPSA: 99.61

Patterns:

1,2,4-Triazole
Detail
ID 1301 DB Docking_panel_21
2D structure

Z56831105

ID 1301

S=c1[nH]nc(-c2ccc(Cl)cc2)n1/N=C/C=C/c1ccco1

Formula: C15H11ClN4OS

MW: 330.80 | LogP: 4.40

TPSA: 59.11

Patterns:

1,2,4-Triazole
Detail
ID 1398 DB Docking_panel_21
2D structure

Z56950493

ID 1398

COc1ccccc1-c1[nH+]nc(S)n1-c1ccccc1

Formula: C15H14N3OS+

MW: 284.36 | LogP: 2.65

TPSA: 41.19

Patterns:

1,2,4-Triazole
Detail
ID 1410 DB Docking_panel_21
2D structure

Z56960380

ID 1410

S=c1[nH]nc(-c2ccccn2)n1/N=C\c1ccc(-c2ccccc2Br)o1

Formula: C18H12BrN5OS

MW: 426.30 | LogP: 4.91

TPSA: 72.00

Patterns:

1,2,4-Triazole
Detail
ID 1425 DB Docking_panel_21
2D structure

Z56851176

ID 1425

CC(C)Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S

Formula: C16H22N4O3S2

MW: 382.51 | LogP: 2.28

TPSA: 80.22

Patterns:

1,2,4-Triazole
Detail
ID 1512 DB Docking_panel_21
2D structure

KB_Leish_45

ID 1512

Cc1nc2c(-c3nc[nH]n3)cc(NC(=O)Cc3ccccc3)cn2c1C

Formula: C19H18N6O

MW: 346.39 | LogP: 2.92

TPSA: 87.97

Patterns:

1,2,4-Triazole
Detail
ID 1785 DB Docking_panel_21
2D structure

KB_Leish_8

ID 1785

Cc1nc2c(-c3n[nH]c(-c4ccccc4N)n3)cccn2c1C

Formula: C17H16N6

MW: 304.36 | LogP: 2.99

TPSA: 84.89

Patterns:

1,2,4-Triazole
Detail
ID 1846 DB Docking_panel_21
2D structure

KB_Leish_47

ID 1846

Oc1c(-c2n[nH]c(Cc3ccc(Cl)cc3)n2)[nH+]cc2cccnc12

Formula: C17H13ClN5O+

MW: 338.78 | LogP: 2.78

TPSA: 88.83

Patterns:

1,2,4-Triazole
Detail
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