Common name
7-chloro-1-hydroxy-1,2,4-benzotriazin-1-ium
IUPAC name
7-chloro-1-hydroxy-1,2,4-benzotriazin-1-ium
SMILES
On1ncnc2ccc(Cl)cc12
Common name
7-chloro-1-hydroxy-1,2,4-benzotriazin-1-ium
IUPAC name
7-chloro-1-hydroxy-1,2,4-benzotriazin-1-ium
SMILES
On1ncnc2ccc(Cl)cc12
INCHI
InChI=1S/C7H5ClN3O/c8-5-1-2-6-7(3-5)11(12)10-4-9-6/h1-4H,(H,9,10,12)/q+1
FORMULA
C7H5ClN3O
Common name
7-chloro-1-hydroxy-1,2,4-benzotriazin-1-ium
IUPAC name
7-chloro-1-hydroxy-1,2,4-benzotriazin-1-ium
Molecular weight
191.659
clogP
-0.528
clogS
-0.611
Frequency
0.0003
HBond Acceptor
2
HBond Donor
3
Total PolarSurface Area
47.53
Number of Rings
2
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD03130 | triazoxide |
|
Fungicide | Fungicide |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4u43_ligand_frag_1.mol2 | 4u43 | 0.534884 | -6.42 | c1cc2c[nH]cn[n+]2c1 | 9 |
| 4u44_ligand_frag_1.mol2 | 4u44 | 0.534884 | -6.36 | c1cc2c[nH]cn[n+]2c1 | 9 |
| 3c1x_ligand_frag_2.mol2 | 3c1x | 0.534884 | -6.32 | c1c2[n+]([nH]cn1)ccc2 | 9 |
| 3i81_ligand_frag_3.mol2 | 3i81 | 0.534884 | -5.70 | c1ccc2[n+]1[nH]cnc2 | 9 |
| 4bda_ligand.mol2 | 4bda | 0.516129 | -7.06 | n1c2ccccc2n2c1[nH]cn2 | 13 |
106 ,
11
