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

C121H117ClN24O — CID 159873775

About 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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 159873775) has the molecular formula C121H117ClN24O and a molecular weight of 1958.89 g/mol. Its IUPAC name is 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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: 159873775
• Molecular Formula: C121H117ClN24O
• Molecular Weight: 1958.89 g/mol
• Exact Mass: 1956.95
• IUPAC Name: 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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: C.C.COc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.Cc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)c(Cl)c1.Cc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccccc2)Cc2ccc3ccccc3n2)cc1
• InChI: InChI=1S/C30H27ClN6.C30H28N6O.C30H28N6.C29H26N6.2CH4/c1-22-6-11-25(28(31)16-22)14-15-36(19-27-13-12-26-4-2-3-5-29(26)34-27)20-30-35-33-21-37(30)18-24-9-7-23(17-32)8-10-24;1-37-28-14-10-23(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;1-23-6-8-24(9-7-23)16-17-35(20-28-15-14-27-4-2-3-5-29(27)33-28)21-30-34-32-22-36(30)19-26-12-10-25(18-31)11-13-26;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;;/h2-13,16,21H,14-15,18-20H2,1H3;2-15,22H,16-17,19-21H2,1H3;2-15,22H,16-17,19-21H2,1H3;1-15,22H,16-17,19-21H2;2*1H4
• InChIKey: NSQJCNNKJKZCIN-UHFFFAOYSA-N
• XLogP: 22.52
• TPSA: 291.75 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 37
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1958.89
LogP ≤ 5	22.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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 159873775) is 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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 C.C.COc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.Cc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)c(Cl)c1.Cc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(C#N)cc2)cc1.N#Cc1ccc(Cn2cnnc2CN(CCc2ccccc2)Cc2ccc3ccccc3n2)cc1.

What is the InChIKey of 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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 NSQJCNNKJKZCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN6.C30H28N6O.C30H28N6.C29H26N6.2CH4/c1-22-6-11-25(28(31)16-22)14-15-36(19-27-13-12-26-4-2-3-5-29(26)34-27)20-30-35-33-21-37(30)18-24-9-7-23(17-32)8-10-24;1-37-28-14-10-23(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;1-23-6-8-24(9-7-23)16-17-35(20-28-15-14-27-4-2-3-5-29(27)33-28)21-30-34-32-22-36(30)19-26-12-10-25(18-31)11-13-26;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;;/h2-13,16,21H,14-15,18-20H2,1H3;2-15,22H,16-17,19-21H2,1H3;2-15,22H,16-17,19-21H2,1H3;1-15,22H,16-17,19-21H2;2*1H4.

What are the key properties of 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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 1958.89 g/mol, XLogP of 22.52, 37 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[2-(2-chloro-4-methylphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;methane;4-[[3-[[2-(4-methoxyphenyl)ethyl-(quinolin-2-ylmethyl)amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)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 159873775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).