Common name
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine
SMILES
n1(nc(nc1C)C)Cc2cnccc2
Common name
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine
SMILES
n1(nc(nc1C)C)Cc2cnccc2
INCHI
InChI=1S/C10H12N4/c1-8-12-9(2)14(13-8)7-10-4-3-5-11-6-10/h3-6H,7H2,1-2H3
FORMULA
C10H12N4
Common name
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]pyridine
Molecular weight
189.237
clogP
0.576
clogS
-2.761
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
45.45
Number of Rings
2
Rotatable Bond
2
| Drug ID | Common name | Structure CAS | Compound class | Therapeutic area |
|---|---|---|---|---|
| FDBD01145 | Forasartan |
|
Angiotensin Receptor Antagonists; Angiotensin II Receptor Antagonists; | For the treatment of hypertension. |
1 ,
1
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2c5y_ligand_2_0.mol2 | 2c5y | 0.48913 | -6.76 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 2c5x_ligand_2_0.mol2 | 2c5x | 0.48913 | -6.73 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 5afv_ligand_2_8.mol2 | 5afv | 0.48913 | -6.35 | C([n+]1c[nH]cn1)c1ccccc1 | 12 |
| 3c79_ligand_2_0.mol2 | 3c79 | 0.45614 | -7.32 | [n+]1(cc[nH]c1)Cc1ccc(Cl)nc1 | 13 |
| 2c1p_ligand_2_4.mol2 | 2c1p | 0.45 | -6.84 | c1(ccc(cc1)C#N)C[n+]1[nH]cnc1 | 14 |
| 2wd3_ligand_2_7.mol2 | 2wd3 | 0.45 | -5.82 | [nH]1cn[n+](c1)Cc1ccc(cc1)C#N | 14 |
107 ,
11
