Common name
2-propyl-4H-1,2,4-triazol-3-one
IUPAC name
2-propyl-4H-1,2,4-triazol-3-one
SMILES
O=c1n(nc[nH]1)CCC
Common name
2-propyl-4H-1,2,4-triazol-3-one
IUPAC name
2-propyl-4H-1,2,4-triazol-3-one
SMILES
O=c1n(nc[nH]1)CCC
INCHI
InChI=1S/C5H9N3O/c1-2-3-8-5(9)6-4-7-8/h4H,2-3H2,1H3,(H,6,7,9)
FORMULA
C5H9N3O
Common name
2-propyl-4H-1,2,4-triazol-3-one
IUPAC name
2-propyl-4H-1,2,4-triazol-3-one
Molecular weight
127.144
clogP
-2.308
clogS
-0.678
Frequency
0.0010
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. |
| 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 | 0.52459 | -5.62 | CN1CN(N)C=N1 | 7 |
| 5afv_ligand_3_8.mol2 | 5afv | 0.492537 | -5.65 | CN1CN(NC)C=N1 | 8 |
| 2yer_ligand_frag_1.mol2 | 2yer | 0.484848 | -7.81 | C1C[C@@H]2[C@H](CC1)[N+]1C(=NNC1=O)CC2 | 14 |
| 5afv_ligand_3_9.mol2 | 5afv | 0.460674 | -6.49 | C(N1CN(N)C=N1)c1ccccc1 | 13 |
| 5afv_ligand_4_4.mol2 | 5afv | 0.427083 | -6.52 | C(N1CN(NC)C=N1)c1ccccc1 | 14 |
| 5afv_ligand_4_2.mol2 | 5afv | 0.413043 | -6.63 | CN1CN(NCc2ccccc2)C=N1 | 14 |
| 2g1q_ligand_1_3.mol2 | 2g1q | 0.405405 | -5.93 | C(C)NC(=O)N1NCCC1 | 10 |
| 2g1q_ligand_2_9.mol2 | 2g1q | 0.379747 | -6.22 | C(C)NC(=O)N1NCC[C@@H]1C | 11 |
| 2g1q_ligand_frag_1.mol2 | 2g1q | 0.376812 | -5.72 | C1NN(CC1)C(=O)N | 8 |
104 ,
11
