Responsive image

Common name

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine

IUPAC name

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine

SMILES

n1(nc(nc1C)C)Cc2cnc(cc2)c3ccccc3

Common name

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine

IUPAC name

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine

SMILES

n1(nc(nc1C)C)Cc2cnc(cc2)c3ccccc3

INCHI

InChI=1S/C16H16N4/c1-12-18-13(2)20(19-12)11-14-8-9-16(17-10-14)15-6-4-3-5-7-15/h3-10H,11H2,1-2H3

FORMULA

C16H16N4

Responsive image

Common name

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine

IUPAC name

5-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-2-phenyl-pyridine





Molecular weight

265.333

clogP

2.130

clogS

-4.673

Frequency

0.0003





HBond Acceptor

2

HBond Donor

1

Total Polar
Surface Area

45.45

Number of Rings

3

Rotatable Bond

3

Drug ID Common name Structure CAS Compound class Therapeutic area
FDBD01145 Forasartan Responsive image Angiotensin Receptor Antagonists; Angiotensin II Receptor Antagonists; For the treatment of hypertension.
1 , 1
FRAGNAME PDBID SIMILIRITY XSCORE SMILE HAC
5aix_ligand_2_5.mol2 5aix 0.528926 -7.96 c1cccc(c1)c1ccc(C(=O)N)cn1 15
3iph_ligand_2_1.mol2 3iph 0.503937 -8.33 c1(ccccc1C)c1ccc(cn1)C(=O)N 16
2c5y_ligand_3_0.mol2 2c5y 0.496296 -7.89 c1(ncncc1)c1cc(ccc1)C[n+]1c[nH]cn1 18
2c5x_ligand_3_0.mol2 2c5x 0.496296 -7.75 c1(cc(ccc1)c1ncncc1)C[n+]1c[nH]cn1 18
4ejn_ligand_3_19.mol2 4ejn 0.47619 -8.78 Cc1ccc(cc1)[n+]1c2c(ccc(c3ccccc3)n2)[nH]c1 22
5aix_ligand_4_10.mol2 5aix 0.475862 -8.76 c1cccc(c1)c1ccc(C(=O)N[C@@H]2CC[N@@H+](C)CC2)cn1 22
3n4c_ligand_1_2.mol2 3n4c 0.471014 -6.65 c12c([n+](c[nH]1)C)cc(nc2)c1ccccc1 16
4ejn_ligand_2_7.mol2 4ejn 0.469388 -8.55 c1(ccccc1)[n+]1c2c(ccc(c3ccccc3)n2)[nH]c1 21
3n4c_ligand_2_13.mol2 3n4c 0.467532 -6.72 c12c([n+](c[nH]1)C)cc(nc2C=N)c1ccccc1 18
4i8x_ligand.mol2 4i8x 0.464 -7.38 c1(ccccc1)c1ncc(cc1)C(=O)O 16
101 , 11