Common name
3-butyl-5-methyl-1H-1,2,4-triazole
IUPAC name
3-butyl-5-methyl-1H-1,2,4-triazole
SMILES
[nH]1nc(nc1C)CCCC
Common name
3-butyl-5-methyl-1H-1,2,4-triazole
IUPAC name
3-butyl-5-methyl-1H-1,2,4-triazole
SMILES
[nH]1nc(nc1C)CCCC
INCHI
InChI=1S/C7H13N3/c1-3-4-5-7-8-6(2)9-10-7/h3-5H2,1-2H3,(H,8,9,10)
FORMULA
C7H13N3
Common name
3-butyl-5-methyl-1H-1,2,4-triazole
IUPAC name
3-butyl-5-methyl-1H-1,2,4-triazole
Molecular weight
139.198
clogP
2.248
clogS
-2.823
Frequency
0.0003
HBond Acceptor
2
HBond Donor
1
Total PolarSurface Area
41.57
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 | 0.527778 | -6.72 | [C@H]1([C@@H](CCCC1)C(=O)O)c1n[nH]c(n1)S | 16 |
| 3cqu_ligand_frag_3.mol2 | 3cqu | 0.487805 | -5.66 | c1([nH+]c[nH]n1)C | 6 |
| 1yt7_ligand_3_200.mol2 | 1yt7 | 0.389831 | -6.58 | C(C(C)(C)C)Cc1nnco1 | 11 |
| 2gz8_ligand_1_3.mol2 | 2gz8 | 0.384615 | -5.74 | C(F)(F)(F)c1[nH+]cn[nH]1 | 9 |
105 ,
11
