Common name
1-methyl-1,2,4-triazole
IUPAC name
1-methyl-1,2,4-triazole
SMILES
n1(ncnc1)C
Common name
1-methyl-1,2,4-triazole
IUPAC name
1-methyl-1,2,4-triazole
SMILES
n1(ncnc1)C
INCHI
InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3
FORMULA
C3H5N3
Common name
1-methyl-1,2,4-triazole
IUPAC name
1-methyl-1,2,4-triazole
Molecular weight
84.100
clogP
-0.960
clogS
-0.015
Frequency
0.0038
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
32.56
Number of Rings
1
Rotatable Bond
0
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01641 | Efinaconazole |
|
Antifungal Agents; Dermatologicals; Imidazole and Triazole Derivatives; Antifungals for Topical Use; Antifungals for Dermatological Use; | Indicated in the treatment of fungal infection of the nail, known as onychomycosis. |
11 ,
2
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c1p_ligand_1_2.mol2 | 2c1p | 1 | -5.48 | c1[nH][n+](cn1)C | 6 |
| 5afv_ligand_1_4.mol2 | 5afv | 1 | -5.48 | C[n+]1c[nH]cn1 | 6 |
| 2c5y_ligand_1_0.mol2 | 2c5y | 1 | -5.44 | C[n+]1c[nH]cn1 | 6 |
| 2c5x_ligand_1_0.mol2 | 2c5x | 1 | -5.37 | c1[nH]cn[n+]1C | 6 |
| 2wd3_ligand_1_2.mol2 | 2wd3 | 1 | -5.22 | [nH]1cn[n+](c1)C | 6 |
| 4pjt_ligand_frag_2.mol2 | 4pjt | 1 | -5.18 | c1[nH]cn[n+]1C | 6 |
102 ,
11
