N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

C105H101ClF3N25O — CID 158862101

About N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile

N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (PubChem CID 158862101) has the molecular formula C105H101ClF3N25O and a molecular weight of 1821.58 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
• PubChem CID: 158862101
• Molecular Formula: C105H101ClF3N25O
• Molecular Weight: 1821.58 g/mol
• Exact Mass: 1819.83
• IUPAC Name: N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile
• SMILES: Cc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(Cl)cc2)cc1.Cc1ccc(CCN(Cc2nc(C)ccc2O)Cc2nncn2Cc2ccc(C#N)cc2)cc1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nccc(C(F)(F)F)n2)cc1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2ncccn2)cc1
• InChI: InChI=1S/C29H28ClN5.C27H28N6O.C25H22F3N7.C24H23N7/c1-22-6-8-23(9-7-22)16-17-34(19-27-15-12-25-4-2-3-5-28(25)32-27)20-29-33-31-21-35(29)18-24-10-13-26(30)14-11-24;1-20-3-6-22(7-4-20)13-14-32(17-25-26(34)12-5-21(2)30-25)18-27-31-29-19-33(27)16-24-10-8-23(15-28)9-11-24;1-18-2-4-19(5-3-18)11-13-34(24-30-12-10-22(32-24)25(26,27)28)16-23-33-31-17-35(23)15-21-8-6-20(14-29)7-9-21;1-19-3-5-20(6-4-19)11-14-30(24-26-12-2-13-27-24)17-23-29-28-18-31(23)16-22-9-7-21(15-25)8-10-22/h2-15,21H,16-20H2,1H3;3-12,19,34H,13-14,16-18H2,1-2H3;2-10,12,17H,11,13,15-16H2,1H3;2-10,12-13,18H,11,14,16-17H2,1H3
• InChIKey: JATYRLMKWRPHOD-UHFFFAOYSA-N
• XLogP: 18.35
• TPSA: 304.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 34
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1821.58
LogP ≤ 5	18.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The IUPAC name of N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile (CID 158862101) is N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile.

What is the SMILES notation for N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The canonical SMILES for N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is Cc1ccc(CCN(Cc2ccc3ccccc3n2)Cc2nncn2Cc2ccc(Cl)cc2)cc1.Cc1ccc(CCN(Cc2nc(C)ccc2O)Cc2nncn2Cc2ccc(C#N)cc2)cc1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2nccc(C(F)(F)F)n2)cc1.Cc1ccc(CCN(Cc2nncn2Cc2ccc(C#N)cc2)c2ncccn2)cc1.

What is the InChIKey of N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

The InChIKey is JATYRLMKWRPHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5.C27H28N6O.C25H22F3N7.C24H23N7/c1-22-6-8-23(9-7-22)16-17-34(19-27-15-12-25-4-2-3-5-28(25)32-27)20-29-33-31-21-35(29)18-24-10-13-26(30)14-11-24;1-20-3-6-22(7-4-20)13-14-32(17-25-26(34)12-5-21(2)30-25)18-27-31-29-19-33(27)16-24-10-8-23(15-28)9-11-24;1-18-2-4-19(5-3-18)11-13-34(24-30-12-10-22(32-24)25(26,27)28)16-23-33-31-17-35(23)15-21-8-6-20(14-29)7-9-21;1-19-3-5-20(6-4-19)11-14-30(24-26-12-2-13-27-24)17-23-29-28-18-31(23)16-22-9-7-21(15-25)8-10-22/h2-15,21H,16-20H2,1H3;3-12,19,34H,13-14,16-18H2,1-2H3;2-10,12,17H,11,13,15-16H2,1H3;2-10,12-13,18H,11,14,16-17H2,1H3.

What are the key properties of N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile?

N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile has a molecular weight of 1821.58 g/mol, XLogP of 18.35, 34 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]methyl]-2-(4-methylphenyl)-N-(quinolin-2-ylmethyl)ethanamine;4-[[3-[[(3-hydroxy-6-methyl-2-pyridinyl)methyl-[2-(4-methylphenyl)ethyl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-pyrimidin-2-ylamino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile;4-[[3-[[2-(4-methylphenyl)ethyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-1,2,4-triazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 158862101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).