Common name
3-butyl-1-methyl-1,2,4-triazole
IUPAC name
3-butyl-1-methyl-1,2,4-triazole
SMILES
n1(nc(nc1)CCCC)C
Common name
3-butyl-1-methyl-1,2,4-triazole
IUPAC name
3-butyl-1-methyl-1,2,4-triazole
SMILES
n1(nc(nc1)CCCC)C
INCHI
InChI=1S/C7H13N3/c1-3-4-5-7-8-6-10(2)9-7/h6H,3-5H2,1-2H3
FORMULA
C7H13N3
Common name
3-butyl-1-methyl-1,2,4-triazole
IUPAC name
3-butyl-1-methyl-1,2,4-triazole
Molecular weight
140.206
clogP
0.058
clogS
-1.851
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 | 0.545455 | -6.72 | [C@H]1([C@@H](CCCC1)C(=O)O)c1n[nH]c(n1)S | 16 |
| 1yt7_ligand_3_200.mol2 | 1yt7 | 0.4 | -6.58 | C(C(C)(C)C)Cc1nnco1 | 11 |
| 3cqu_ligand_frag_3.mol2 | 3cqu | 0.4 | -5.66 | c1([nH+]c[nH]n1)C | 6 |
| 2c1p_ligand_1_2.mol2 | 2c1p | 0.38 | -5.48 | c1[nH][n+](cn1)C | 6 |
102 ,
11
