4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C116H102F2N24O — CID 157310387

About 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 157310387) has the molecular formula C116H102F2N24O and a molecular weight of 1886.25 g/mol. Its IUPAC name is 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
• PubChem CID: 157310387
• Molecular Formula: C116H102F2N24O
• Molecular Weight: 1886.25 g/mol
• Exact Mass: 1884.86
• IUPAC Name: 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
• SMILES: COc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(F)cc2)Cc2ccc3ccccc3n2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccccc2)Cc2ccc3ccccc3n2)cc1.N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2)Cc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C30H28N6O.C29H25FN6.C29H26N6.C28H23FN6/c1-37-28-14-10-23(11-15-28)16-17-35(20-27-13-12-26-4-2-3-5-29(26)33-27)21-30-34-32-22-36(30)19-25-8-6-24(18-31)7-9-25;30-26-12-9-22(10-13-26)15-16-35(19-27-14-11-25-3-1-2-4-28(25)33-27)20-29-34-32-21-36(29)18-24-7-5-23(17-31)6-8-24;30-18-24-10-12-25(13-11-24)19-35-22-31-33-29(35)21-34(17-16-23-6-2-1-3-7-23)20-27-15-14-26-8-4-5-9-28(26)32-27;29-25-12-9-22(10-13-25)16-34(18-26-14-11-24-3-1-2-4-27(24)32-26)19-28-33-31-20-35(28)17-23-7-5-21(15-30)6-8-23/h2-15,22H,16-17,19-21H2,1H3;1-14,21H,15-16,18-20H2;1-15,22H,16-17,19-21H2;1-14,20H,16-19H2
• InChIKey: BCYXVWDPZILBEF-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 291.75 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.25
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The IUPAC name of 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 157310387) is 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is COc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(F)cc2)Cc2ccc3ccccc3n2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccccc2)Cc2ccc3ccccc3n2)cc1.N#Cc1ccc(Cn2cnnc2CN(Cc2ccc(F)cc2)Cc2ccc3ccccc3n2)cc1.

What is the InChIKey of 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The InChIKey is BCYXVWDPZILBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O.C29H25FN6.C29H26N6.C28H23FN6/c1-37-28-14-10-23(11-15-28)16-17-35(20-27-13-12-26-4-2-3-5-29(26)33-27)21-30-34-32-22-36(30)19-25-8-6-24(18-31)7-9-25;30-26-12-9-22(10-13-26)15-16-35(19-27-14-11-25-3-1-2-4-28(25)33-27)20-29-34-32-21-36(29)18-24-7-5-23(17-31)6-8-24;30-18-24-10-12-25(13-11-24)19-35-22-31-33-29(35)21-34(17-16-23-6-2-1-3-7-23)20-27-15-14-26-8-4-5-9-28(26)32-27;29-25-12-9-22(10-13-25)16-34(18-26-14-11-24-3-1-2-4-27(24)32-26)19-28-33-31-20-35(28)17-23-7-5-21(15-30)6-8-23/h2-15,22H,16-17,19-21H2,1H3;1-14,21H,15-16,18-20H2;1-15,22H,16-17,19-21H2;1-14,20H,16-19H2.

What are the key properties of 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 1886.25 g/mol, XLogP of 20.21, 36 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[2-(4-fluorophenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[(4-fluorophenyl)methyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-phenylethyl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 157310387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).