Common name
3-[(5-ethyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(5-ethyl-1,2,4-triazol-1-yl)methyl]pyridine
SMILES
n1(ncnc1CC)Cc2cnccc2
Common name
3-[(5-ethyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(5-ethyl-1,2,4-triazol-1-yl)methyl]pyridine
SMILES
n1(ncnc1CC)Cc2cnccc2
INCHI
InChI=1S/C10H12N4/c1-2-10-12-8-13-14(10)7-9-4-3-5-11-6-9/h3-6,8H,2,7H2,1H3
FORMULA
C10H12N4
Common name
3-[(5-ethyl-1,2,4-triazol-1-yl)methyl]pyridine
IUPAC name
3-[(5-ethyl-1,2,4-triazol-1-yl)methyl]pyridine
Molecular weight
189.237
clogP
0.445
clogS
-2.628
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 | 0.46875 | -6.76 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 2c5x_ligand_2_0.mol2 | 2c5x | 0.46875 | -6.73 | c1(ccccc1)C[n+]1c[nH]cn1 | 12 |
| 5afv_ligand_2_8.mol2 | 5afv | 0.46875 | -6.35 | C([n+]1c[nH]cn1)c1ccccc1 | 12 |
| 3c79_ligand_2_0.mol2 | 3c79 | 0.440678 | -7.32 | [n+]1(cc[nH]c1)Cc1ccc(Cl)nc1 | 13 |
| 2c5y_ligand_3_0.mol2 | 2c5y | 0.433071 | -7.89 | c1(ncncc1)c1cc(ccc1)C[n+]1c[nH]cn1 | 18 |
| 2c5x_ligand_3_0.mol2 | 2c5x | 0.433071 | -7.75 | c1(cc(ccc1)c1ncncc1)C[n+]1c[nH]cn1 | 18 |
101 ,
11
