Common name
2-methyl-4H-1,2,4-triazol-3-one
IUPAC name
2-methyl-4H-1,2,4-triazol-3-one
SMILES
O=c1n(nc[nH]1)C
Common name
2-methyl-4H-1,2,4-triazol-3-one
IUPAC name
2-methyl-4H-1,2,4-triazol-3-one
SMILES
O=c1n(nc[nH]1)C
INCHI
InChI=1S/C3H5N3O/c1-6-3(7)4-2-5-6/h2H,1H3,(H,4,5,7)
FORMULA
C3H5N3O
Common name
2-methyl-4H-1,2,4-triazol-3-one
IUPAC name
2-methyl-4H-1,2,4-triazol-3-one
Molecular weight
99.091
clogP
-2.632
clogS
0.171
Frequency
0.0010
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
41.46
Number of Rings
1
Rotatable Bond
0
| 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. |
| FDBD01105 | Posaconazole |
|
Antifungal Agents; 14-alpha Demethylase Inhibitors; Trypanocidal Agents; Antiinfectives for Systemic Use; Triazole Derivatives; Antimycotics for Systemic Use; CYP3A4 Inhibitors; Combined Inhibitors of CYP3A4 and P-glycoprotein; | For prophylaxis of invasive . |
| FDBD01733 | Etoperidone |
|
Nervous System; Antidepressants; Psychoanaleptics; Selective Serotonin Reuptake Inhibitors; |
3 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5afv_ligand_2_9.mol2 | 5afv | 0.744186 | -5.62 | CN1CN(N)C=N1 | 7 |
| 5afv_ligand_3_8.mol2 | 5afv | 0.64 | -5.65 | CN1CN(NC)C=N1 | 8 |
| 2yer_ligand_frag_1.mol2 | 2yer | 0.402174 | -7.81 | C1C[C@@H]2[C@H](CC1)[N+]1C(=NNC1=O)CC2 | 14 |
| 5afv_ligand_4_2.mol2 | 5afv | 0.4 | -6.63 | CN1CN(NCc2ccccc2)C=N1 | 14 |
| 5afv_ligand_3_9.mol2 | 5afv | 0.4 | -6.49 | C(N1CN(N)C=N1)c1ccccc1 | 13 |
| 5afv_ligand_4_4.mol2 | 5afv | 0.367816 | -6.52 | C(N1CN(NC)C=N1)c1ccccc1 | 14 |
| 2gqn_ligand_2_13.mol2 | 2gqn | 0.25 | -5.76 | CC(=O)NN=C | 6 |
| 2gqn_ligand_1_3.mol2 | 2gqn | 0.25 | -5.47 | C(=O)NN=C | 5 |
| 2g1q_ligand_1_3.mol2 | 2g1q | 0.228571 | -5.93 | C(C)NC(=O)N1NCCC1 | 10 |
| 2g1q_ligand_frag_1.mol2 | 2g1q | 0.222222 | -5.72 | C1NN(CC1)C(=O)N | 8 |
101 ,
11
