Common name
5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine
IUPAC name
5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine
SMILES
n1(nc(nc1)C)Cc2cnc(cc2)c3ccccc3
Common name
5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine
IUPAC name
5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine
SMILES
n1(nc(nc1)C)Cc2cnc(cc2)c3ccccc3
INCHI
InChI=1S/C15H14N4/c1-12-17-11-19(18-12)10-13-7-8-15(16-9-13)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3
FORMULA
C15H14N4
Common name
5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine
IUPAC name
5-[(3-methyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine
Molecular weight
251.306
clogP
1.642
clogS
-4.137
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
45.45
Number of Rings
3
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 | 0.45283 | -6.76 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 2c5x_ligand_2_0.mol2 | 2c5x | 0.45283 | -6.73 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 5afv_ligand_2_8.mol2 | 5afv | 0.45283 | -6.35 | C([n+]1c[nH]cn1)c1ccccc1 | 12 |
| 3n4c_ligand_3_0.mol2 | 3n4c | 0.45098 | -7.04 | c12c([n+](c[nH]1)C)cc(nc2)c1ccc(c(c1)C(F)(F)F)O | 21 |
| 2wot_ligand_2_22.mol2 | 2wot | 0.449612 | -7.81 | Oc1cc(c(nc1c1ccccn1)C)C | 15 |
| 2wkz_ligand_3_52.mol2 | 2wkz | 0.448598 | -6.99 | [NH3+]Cc1ccc(c2ncccc2)cc1 | 14 |
| 2o4k_ligand_3_549.mol2 | 2o4k | 0.448598 | -6.94 | [NH3+]Cc1ccc(cc1)c1ccccn1 | 14 |
| 2cem_ligand_3_203.mol2 | 2cem | 0.448598 | -6.92 | C([NH3+])c1ccc(c2ccccn2)cc1 | 14 |
| 2wl0_ligand_3_52.mol2 | 2wl0 | 0.448598 | -6.88 | [NH3+]Cc1ccc(cc1)c1ncccc1 | 14 |
105 ,
11
