Common name
4-methyl-1H-1,2,4-triazol-5-one
IUPAC name
4-methyl-1H-1,2,4-triazol-5-one
SMILES
O=c1[nH]ncn1C
Common name
4-methyl-1H-1,2,4-triazol-5-one
IUPAC name
4-methyl-1H-1,2,4-triazol-5-one
SMILES
O=c1[nH]ncn1C
INCHI
InChI=1S/C3H5N3O/c1-6-2-4-5-3(6)7/h2H,1H3,(H,5,7)
FORMULA
C3H5N3O
Common name
4-methyl-1H-1,2,4-triazol-5-one
IUPAC name
4-methyl-1H-1,2,4-triazol-5-one
Molecular weight
99.091
clogP
-2.632
clogS
0.171
Frequency
0.0003
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. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5afv_ligand_2_9.mol2 | 5afv | 0.681818 | -5.62 | CN1CN(N)C=N1 | 7 |
| 5afv_ligand_3_8.mol2 | 5afv | 0.588235 | -5.65 | CN1CN(NC)C=N1 | 8 |
| 2yer_ligand_frag_1.mol2 | 2yer | 0.438202 | -7.81 | C1C[C@@H]2[C@H](CC1)[N+]1C(=NNC1=O)CC2 | 14 |
| 5afv_ligand_4_2.mol2 | 5afv | 0.37037 | -6.63 | CN1CN(NCc2ccccc2)C=N1 | 14 |
| 5afv_ligand_3_9.mol2 | 5afv | 0.37037 | -6.49 | C(N1CN(N)C=N1)c1ccccc1 | 13 |
| 5afv_ligand_4_4.mol2 | 5afv | 0.340909 | -6.52 | C(N1CN(NC)C=N1)c1ccccc1 | 14 |
| 2gqn_ligand_1_3.mol2 | 2gqn | 0.25641 | -5.47 | C(=O)NN=C | 5 |
| 2gqn_ligand_2_13.mol2 | 2gqn | 0.255814 | -5.76 | CC(=O)NN=C | 6 |
| 2g1q_ligand_frag_1.mol2 | 2g1q | 0.225806 | -5.72 | C1NN(CC1)C(=O)N | 8 |
146 ,
15
