4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C118H106BrFN24O — CID 157486326

About 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 157486326) has the molecular formula C118H106BrFN24O and a molecular weight of 1975.21 g/mol. Its IUPAC name is 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
• PubChem CID: 157486326
• Molecular Formula: C118H106BrFN24O
• Molecular Weight: 1975.21 g/mol
• Exact Mass: 1972.81
• IUPAC Name: 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
• SMILES: CC(COc1ccccc1)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1.CC(Cc1ccccc1F)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1.CCC(Cc1ccccc1)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1.N#Cc1ccc(Cn2cnnc2CN(Cc2ccc3ccccc3n2)c2ccc(Br)cc2)cc1
• InChI: InChI=1S/C31H30N6.C30H27FN6.C30H28N6O.C27H21BrN6/c1-2-29(18-24-8-4-3-5-9-24)36(21-28-17-16-27-10-6-7-11-30(27)34-28)22-31-35-33-23-37(31)20-26-14-12-25(19-32)13-15-26;1-22(16-26-7-2-4-8-28(26)31)36(19-27-15-14-25-6-3-5-9-29(25)34-27)20-30-35-33-21-37(30)18-24-12-10-23(17-32)11-13-24;1-23(21-37-28-8-3-2-4-9-28)35(19-27-16-15-26-7-5-6-10-29(26)33-27)20-30-34-32-22-36(30)18-25-13-11-24(17-31)12-14-25;28-23-10-13-25(14-11-23)33(17-24-12-9-22-3-1-2-4-26(22)31-24)18-27-32-30-19-34(27)16-21-7-5-20(15-29)6-8-21/h3-17,23,29H,2,18,20-22H2,1H3;2-15,21-22H,16,18-20H2,1H3;2-16,22-23H,18-21H2,1H3;1-14,19H,16-18H2
• InChIKey: BWTFBPVTRHYHFR-UHFFFAOYSA-N
• XLogP: 22.22
• TPSA: 291.75 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 36
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1975.21
LogP ≤ 5	22.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The IUPAC name of 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 157486326) is 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is CC(COc1ccccc1)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1.CC(Cc1ccccc1F)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1.CCC(Cc1ccccc1)N(Cc1ccc2ccccc2n1)Cc1nncn1Cc1ccc(C#N)cc1.N#Cc1ccc(Cn2cnnc2CN(Cc2ccc3ccccc3n2)c2ccc(Br)cc2)cc1.

What is the InChIKey of 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The InChIKey is BWTFBPVTRHYHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6.C30H27FN6.C30H28N6O.C27H21BrN6/c1-2-29(18-24-8-4-3-5-9-24)36(21-28-17-16-27-10-6-7-11-30(27)34-28)22-31-35-33-23-37(31)20-26-14-12-25(19-32)13-15-26;1-22(16-26-7-2-4-8-28(26)31)36(19-27-15-14-25-6-3-5-9-29(25)34-27)20-30-35-33-21-37(30)18-24-12-10-23(17-32)11-13-24;1-23(21-37-28-8-3-2-4-9-28)35(19-27-16-15-26-7-5-6-10-29(26)33-27)20-30-34-32-22-36(30)18-25-13-11-24(17-31)12-14-25;28-23-10-13-25(14-11-23)33(17-24-12-9-22-3-1-2-4-26(22)31-24)18-27-32-30-19-34(27)16-21-7-5-20(15-29)6-8-21/h3-17,23,29H,2,18,20-22H2,1H3;2-15,21-22H,16,18-20H2,1H3;2-16,22-23H,18-21H2,1H3;1-14,19H,16-18H2.

What are the key properties of 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 1975.21 g/mol, XLogP of 22.22, 36 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[4-bromo-N-(quinolin-2-ylmethyl)anilino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-(2-fluorophenyl)propan-2-yl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenoxypropan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[1-phenylbutan-2-yl(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 157486326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).