Common name
5-butyl-1,3-dimethyl-1,2,4-triazole
IUPAC name
5-butyl-1,3-dimethyl-1,2,4-triazole
SMILES
n1(nc(nc1CCCC)C)C
Common name
5-butyl-1,3-dimethyl-1,2,4-triazole
IUPAC name
5-butyl-1,3-dimethyl-1,2,4-triazole
SMILES
n1(nc(nc1CCCC)C)C
INCHI
InChI=1S/C8H15N3/c1-4-5-6-8-9-7(2)10-11(8)3/h4-6H2,1-3H3
FORMULA
C8H15N3
Common name
5-butyl-1,3-dimethyl-1,2,4-triazole
IUPAC name
5-butyl-1,3-dimethyl-1,2,4-triazole
Molecular weight
154.233
clogP
0.524
clogS
-2.401
Frequency
0.0003
HBond Acceptor
1
HBond Donor
1
Total PolarSurface Area
32.56
Number of Rings
1
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 |
|---|---|---|---|---|---|
| 3gtc_ligand.mol2 | 3gtc | 0.512195 | -6.72 | [C@H]1([C@@H](CCCC1)C(=O)O)c1n[nH]c(n1)S | 16 |
| 1yt7_ligand_3_200.mol2 | 1yt7 | 0.391304 | -6.58 | C(C(C)(C)C)Cc1nnco1 | 11 |
| 4msg_ligand_1_2.mol2 | 4msg | 0.364865 | -7.24 | c1(nnco1)C1CCCCC1 | 11 |
| 3cqu_ligand_frag_3.mol2 | 3cqu | 0.363636 | -5.66 | c1([nH+]c[nH]n1)C | 6 |
| 3irx_ligand_3_21.mol2 | 3irx | 0.352113 | -6.49 | C(c1nnc(o1)C)CC | 9 |
100 ,
11
