Common name
3-[(3-ethyl-5-methyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(3-ethyl-5-methyl-1,2,4-triazol-1-yl)methyl]pyridine
SMILES
n1(nc(nc1C)CC)Cc2cnccc2
Common name
3-[(3-ethyl-5-methyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(3-ethyl-5-methyl-1,2,4-triazol-1-yl)methyl]pyridine
SMILES
n1(nc(nc1C)CC)Cc2cnccc2
INCHI
InChI=1S/C11H14N4/c1-3-11-13-9(2)15(14-11)8-10-5-4-6-12-7-10/h4-7H,3,8H2,1-2H3
FORMULA
C11H14N4
Common name
3-[(3-ethyl-5-methyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(3-ethyl-5-methyl-1,2,4-triazol-1-yl)methyl]pyridine
Molecular weight
203.264
clogP
0.909
clogS
-3.170
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
45.45
Number of Rings
2
Rotatable Bond
3
| 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 | 0.436893 | -6.76 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 2c5x_ligand_2_0.mol2 | 2c5x | 0.436893 | -6.73 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 5afv_ligand_2_8.mol2 | 5afv | 0.436893 | -6.35 | C([n+]1c[nH]cn1)c1ccccc1 | 12 |
| 3c79_ligand_2_0.mol2 | 3c79 | 0.427419 | -7.32 | [n+]1(cc[nH]c1)Cc1ccc(Cl)nc1 | 13 |
| 4rak_ligand_1_2.mol2 | 4rak | 0.422764 | -7.14 | c1ccc(cc1)[n+]1cc([nH]c1)C(O)(C)C | 15 |
| 4rak_ligand_2_7.mol2 | 4rak | 0.419118 | -7.90 | C(C)(C)c1[n+](c2ccccc2)cc([nH]1)C(O)(C)C | 18 |
101 ,
11
