4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
C104H97Br4N23O — CID 158840900
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
SMILESCOc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccccn2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2cccnc2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccncc2)cc1
InChIInChI=1S/C29H28BrN5O.3C25H23BrN6/c1-36-27-7-4-5-23(17-27)18-35-21-31-33-29(35)20-34(16-15-22-9-12-25(30)13-10-22)19-26-14-11-24-6-2-3-8-28(24)32-26;26-24-7-5-20(6-8-24)11-14-31(16-23-9-12-28-13-10-23)18-25-30-29-19-32(25)17-22-3-1-21(15-27)2-4-22;26-24-9-7-20(8-10-24)11-13-31(16-23-2-1-12-28-15-23)18-25-30-29-19-32(25)17-22-5-3-21(14-27)4-6-22;26-23-10-8-20(9-11-23)12-14-31(17-24-3-1-2-13-28-24)18-25-30-29-19-32(25)16-22-6-4-21(15-27)5-7-22/h2-14,17,21H,15-16,18-20H2,1H3;1-10,12-13,19H,11,14,16-18H2;1-10,12,15,19H,11,13,16-18H2;1-11,13,19H,12,14,16-18H2
InChIKeyIYFOZNZXUUQRMQ-UHFFFAOYSA-N
MW2004.70 g/mol
LogP19.69
Rot. Bonds37
About 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine
4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (PubChem CID 158840900) has the molecular formula C104H97Br4N23O and a molecular weight of 2004.70 g/mol. Its IUPAC name is 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.
Molecular Properties
| Compound Name | 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine |
|---|---|
| PubChem CID | 158840900 |
| Molecular Formula | C104H97Br4N23O |
| Molecular Weight | 2004.70 g/mol |
| Exact Mass | 1999.50 |
| IUPAC Name | 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine |
| SMILES | COc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccccn2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2cccnc2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccncc2)cc1 |
| InChI | InChI=1S/C29H28BrN5O.3C25H23BrN6/c1-36-27-7-4-5-23(17-27)18-35-21-31-33-29(35)20-34(16-15-22-9-12-25(30)13-10-22)19-26-14-11-24-6-2-3-8-28(24)32-26;26-24-7-5-20(6-8-24)11-14-31(16-23-9-12-28-13-10-23)18-25-30-29-19-32(25)17-22-3-1-21(15-27)2-4-22;26-24-9-7-20(8-10-24)11-13-31(16-23-2-1-12-28-15-23)18-25-30-29-19-32(25)17-22-5-3-21(14-27)4-6-22;26-23-10-8-20(9-11-23)12-14-31(17-24-3-1-2-13-28-24)18-25-30-29-19-32(25)16-22-6-4-21(15-27)5-7-22/h2-14,17,21H,15-16,18-20H2,1H3;1-10,12-13,19H,11,14,16-18H2;1-10,12,15,19H,11,13,16-18H2;1-11,13,19H,12,14,16-18H2 |
| InChIKey | IYFOZNZXUUQRMQ-UHFFFAOYSA-N |
| XLogP | 19.69 |
| TPSA | 267.96 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 37 |
| Heavy Atoms | 132 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2004.70 |
| LogP ≤ 5 | 19.69 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 24 |
Frequently Asked Questions
What is the IUPAC name of 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The IUPAC name of 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine (CID 158840900) is 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine.
What is the SMILES notation for 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The canonical SMILES for 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is COc1cccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccc3ccccc3n2)c1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccccn2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2cccnc2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccc(Br)cc2)Cc2ccncc2)cc1.
What is the InChIKey of 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
The InChIKey is IYFOZNZXUUQRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BrN5O.3C25H23BrN6/c1-36-27-7-4-5-23(17-27)18-35-21-31-33-29(35)20-34(16-15-22-9-12-25(30)13-10-22)19-26-14-11-24-6-2-3-8-28(24)32-26;26-24-7-5-20(6-8-24)11-14-31(16-23-9-12-28-13-10-23)18-25-30-29-19-32(25)17-22-3-1-21(15-27)2-4-22;26-24-9-7-20(8-10-24)11-13-31(16-23-2-1-12-28-15-23)18-25-30-29-19-32(25)17-22-5-3-21(14-27)4-6-22;26-23-10-8-20(9-11-23)12-14-31(17-24-3-1-2-13-28-24)18-25-30-29-19-32(25)16-22-6-4-21(15-27)5-7-22/h2-14,17,21H,15-16,18-20H2,1H3;1-10,12-13,19H,11,14,16-18H2;1-10,12,15,19H,11,13,16-18H2;1-11,13,19H,12,14,16-18H2.
What are the key properties of 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine?
4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine has a molecular weight of 2004.70 g/mol, XLogP of 19.69, 37 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-3-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-bromophenyl)ethyl-(pyridin-4-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;2-(4-bromophenyl)-N-[[4-[(3-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-N-(quinolin-2-ylmethyl)ethanamine is sourced from PubChem (CID 158840900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158840900 — identifiers, structure, computed properties (public domain)
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