2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

C113H103Br4ClFN21O3 — CID 159882460

About 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine

2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (PubChem CID 159882460) has the molecular formula C113H103Br4ClFN21O3 and a molecular weight of 2177.28 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
• PubChem CID: 159882460
• Molecular Formula: C113H103Br4ClFN21O3
• Molecular Weight: 2177.28 g/mol
• Exact Mass: 2171.50
• IUPAC Name: 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
• SMILES: COc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1.Clc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1.Fc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1.O=[N+]([O-])c1ccccc1Cn1cnnc1CN(CCc1ccc(Br)cc1)Cc1ccc2ccccc2n1
• InChI: InChI=1S/C29H28BrN5O.C28H25BrClN5.C28H25BrFN5.C28H25BrN6O2/c1-36-27-14-8-23(9-15-27)18-35-21-31-33-29(35)20-34(17-16-22-6-11-25(30)12-7-22)19-26-13-10-24-4-2-3-5-28(24)32-26;29-24-11-8-21(9-12-24)14-15-34(18-26-13-10-23-5-1-2-7-27(23)32-26)19-28-33-31-20-35(28)17-22-4-3-6-25(30)16-22;29-24-10-5-21(6-11-24)15-16-34(18-26-14-9-23-3-1-2-4-27(23)32-26)19-28-33-31-20-35(28)17-22-7-12-25(30)13-8-22;29-24-12-9-21(10-13-24)15-16-33(18-25-14-11-22-5-1-3-7-26(22)31-25)19-28-32-30-20-34(28)17-23-6-2-4-8-27(23)35(36)37/h2-15,21H,16-20H2,1H3;1-13,16,20H,14-15,17-19H2;1-14,20H,15-19H2;1-14,20H,15-19H2
• InChIKey: GUSWOXPLOPIHAE-UHFFFAOYSA-N
• XLogP: 24.24
• TPSA: 239.73 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 38
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2177.28
LogP ≤ 5	24.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

The IUPAC name of 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (CID 159882460) is 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.

What is the SMILES notation for 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

The canonical SMILES for 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is COc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1.Clc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1.Fc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)cc1.O=[N+]([O-])c1ccccc1Cn1cnnc1CN(CCc1ccc(Br)cc1)Cc1ccc2ccccc2n1.

What is the InChIKey of 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

The InChIKey is GUSWOXPLOPIHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O.C28H25BrClN5.C28H25BrFN5.C28H25BrN6O2/c1-36-27-14-8-23(9-15-27)18-35-21-31-33-29(35)20-34(17-16-22-6-11-25(30)12-7-22)19-26-13-10-24-4-2-3-5-28(24)32-26;29-24-11-8-21(9-12-24)14-15-34(18-26-13-10-23-5-1-2-7-27(23)32-26)19-28-33-31-20-35(28)17-22-4-3-6-25(30)16-22;29-24-10-5-21(6-11-24)15-16-34(18-26-14-9-23-3-1-2-4-27(23)32-26)19-28-33-31-20-35(28)17-22-7-12-25(30)13-8-22;29-24-12-9-21(10-13-24)15-16-33(18-25-14-11-22-5-1-3-7-26(22)31-25)19-28-32-30-20-34(28)17-23-6-2-4-8-27(23)35(36)37/h2-15,21H,16-20H2,1H3;1-13,16,20H,14-15,17-19H2;1-14,20H,15-19H2;1-14,20H,15-19H2.

What are the key properties of 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?

2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine has a molecular weight of 2177.28 g/mol, XLogP of 24.24, 38 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-N-[[4-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine;2-(4-bromophenyl)-N-[[4-[(2-nitrophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is sourced from PubChem (CID 159882460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).