Common name
4-ethyl-1H-tetrazol-5-one
IUPAC name
4-ethyl-1H-tetrazol-5-one
SMILES
C(C)n1c(=O)[nH]nn1
Common name
4-ethyl-1H-tetrazol-5-one
IUPAC name
4-ethyl-1H-tetrazol-5-one
SMILES
C(C)n1c(=O)[nH]nn1
INCHI
InChI=1S/C3H6N4O/c1-2-7-3(8)4-5-6-7/h2H2,1H3,(H,4,6,8)
FORMULA
C3H6N4O
Common name
4-ethyl-1H-tetrazol-5-one
IUPAC name
4-ethyl-1H-tetrazol-5-one
Molecular weight
114.106
clogP
-2.076
clogS
-0.261
Frequency
0.0003
HBond Acceptor
3
HBond Donor
1
Total PolarSurface Area
53.82
Number of Rings
1
Rotatable Bond
1
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD00664 | Alfentanil |
|
Anesthetics, Intravenous; Analgesics, Opioid; Narcotics; Anesthetics; Nervous System; Anesthetics, General; Opioid Anesthetics; CYP3A4 Inhibitors; | For the management of postoperative pain and the maintenance of general anesthesia. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3g76_ligand_2_8.mol2 | 3g76 | 0.404762 | -5.23 | S=C1NNNN1C | 7 |
| 2yix_ligand_2_0.mol2 | 2yix | 0.371429 | -6.28 | CCNC(=O)NC | 7 |
| 4x6n_ligand_3_40.mol2 | 4x6n | 0.371429 | -5.80 | C(=O)(NCC)NC | 7 |
| 4x6m_ligand_3_37.mol2 | 4x6m | 0.371429 | -5.77 | C(NC(=O)NC)C | 7 |
124 ,
13
