Common name
3-ethyl-4-methyl-1H-1,2,4-triazol-5-one
IUPAC name
3-ethyl-4-methyl-1H-1,2,4-triazol-5-one
SMILES
O=c1[nH]nc(n1C)CC
Common name
3-ethyl-4-methyl-1H-1,2,4-triazol-5-one
IUPAC name
3-ethyl-4-methyl-1H-1,2,4-triazol-5-one
SMILES
O=c1[nH]nc(n1C)CC
INCHI
InChI=1S/C5H9N3O/c1-3-4-6-7-5(9)8(4)2/h3H2,1-2H3,(H,7,9)
FORMULA
C5H9N3O
Common name
3-ethyl-4-methyl-1H-1,2,4-triazol-5-one
IUPAC name
3-ethyl-4-methyl-1H-1,2,4-triazol-5-one
Molecular weight
127.144
clogP
-2.198
clogS
-0.880
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
41.46
Number of Rings
1
Rotatable Bond
1
| 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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2yer_ligand_frag_1.mol2 | 2yer | 0.696629 | -7.81 | C1C[C@@H]2[C@H](CC1)[N+]1C(=NNC1=O)CC2 | 14 |
| 5afv_ligand_2_9.mol2 | 5afv | 0.447761 | -5.62 | CN1CN(N)C=N1 | 7 |
| 5afv_ligand_3_8.mol2 | 5afv | 0.405405 | -5.65 | CN1CN(NC)C=N1 | 8 |
| 5afv_ligand_3_9.mol2 | 5afv | 0.353535 | -6.49 | C(N1CN(N)C=N1)c1ccccc1 | 13 |
| 5afv_ligand_4_4.mol2 | 5afv | 0.330189 | -6.52 | C(N1CN(NC)C=N1)c1ccccc1 | 14 |
| 2g1q_ligand_frag_1.mol2 | 2g1q | 0.32 | -5.72 | C1NN(CC1)C(=O)N | 8 |
| 2g1q_ligand_1_3.mol2 | 2g1q | 0.317073 | -5.93 | C(C)NC(=O)N1NCCC1 | 10 |
| 5afv_ligand_4_2.mol2 | 5afv | 0.313725 | -6.63 | CN1CN(NCc2ccccc2)C=N1 | 14 |
| 2g1q_ligand_1_2.mol2 | 2g1q | 0.3 | -6.01 | C1NN([C@H](C1)C)C(=O)N | 9 |
| 2g1q_ligand_2_9.mol2 | 2g1q | 0.298851 | -6.22 | C(C)NC(=O)N1NCC[C@@H]1C | 11 |
120 ,
13
