Common name
2,5-diethyl-4H-1,2,4-triazol-3-one
IUPAC name
2,5-diethyl-4H-1,2,4-triazol-3-one
SMILES
O=c1n(nc([nH]1)CC)CC
Common name
2,5-diethyl-4H-1,2,4-triazol-3-one
IUPAC name
2,5-diethyl-4H-1,2,4-triazol-3-one
SMILES
O=c1n(nc([nH]1)CC)CC
INCHI
InChI=1S/C6H11N3O/c1-3-5-7-6(10)9(4-2)8-5/h3-4H2,1-2H3,(H,7,8,10)
FORMULA
C6H11N3O
Common name
2,5-diethyl-4H-1,2,4-triazol-3-one
IUPAC name
2,5-diethyl-4H-1,2,4-triazol-3-one
Molecular weight
141.171
clogP
-1.923
clogS
-1.299
Frequency
0.0007
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
41.46
Number of Rings
1
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00997 | Nefazodone |
|
Antidepressive Agents, Second-Generation; Adrenergic alpha-1 Receptor Antagonists; Antidepressive Agents; Nervous System; Antidepressants; Psychoanaleptics; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors; | For the treatment of depression. |
| FDBD01733 | Etoperidone |
|
Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; |
2 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yer_ligand_frag_1.mol2 | 2yer | 0.6 | -7.81 | C1C[C@@H]2[C@H](CC1)[N+]1C(=NNC1=O)CC2 | 14 |
| 5afv_ligand_2_9.mol2 | 5afv | 0.432432 | -5.62 | CN1CN(N)C=N1 | 7 |
| 5afv_ligand_3_9.mol2 | 5afv | 0.415842 | -6.49 | C(N1CN(N)C=N1)c1ccccc1 | 13 |
| 5afv_ligand_3_8.mol2 | 5afv | 0.4125 | -5.65 | CN1CN(NC)C=N1 | 8 |
| 5afv_ligand_4_4.mol2 | 5afv | 0.388889 | -6.52 | C(N1CN(NC)C=N1)c1ccccc1 | 14 |
| 2g1q_ligand_1_3.mol2 | 2g1q | 0.360465 | -5.93 | C(C)NC(=O)N1NCCC1 | 10 |
| 2g1q_ligand_2_9.mol2 | 2g1q | 0.340659 | -6.22 | C(C)NC(=O)N1NCC[C@@H]1C | 11 |
| 5afv_ligand_4_2.mol2 | 5afv | 0.336449 | -6.63 | CN1CN(NCc2ccccc2)C=N1 | 14 |
| 2g1q_ligand_3_16.mol2 | 2g1q | 0.326316 | -6.23 | C(C)NC(=O)N1NCC[C@@H]1CC | 12 |
101 ,
11
