2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

C99H66Cl2F6N16O12S — CID 160945591

About 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile

2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 160945591) has the molecular formula C99H66Cl2F6N16O12S and a molecular weight of 1888.68 g/mol. Its IUPAC name is 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• PubChem CID: 160945591
• Molecular Formula: C99H66Cl2F6N16O12S
• Molecular Weight: 1888.68 g/mol
• Exact Mass: 1886.40
• IUPAC Name: 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
• SMILES: COc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(Cl)c(C(F)(F)F)c(Cl)c3)n2)c(O)c1.COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3C(F)(F)F)n2)c(O)c1.COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C(N)=O)c(S(C)(=O)=O)c3[N+](=O)[O-])n2)c(O)c1.N#Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3O)n2)c1
• InChI: InChI=1S/C28H18N4O.C24H15F3N4O2.C24H19N5O7S.C23H14Cl2F3N3O2/c29-18-19-7-6-10-23(17-19)27-30-26(31-28(32-27)24-11-4-5-12-25(24)33)22-15-13-21(14-16-22)20-8-2-1-3-9-20;1-33-16-8-10-18(20(32)12-16)23-30-21(15-5-3-2-4-6-15)29-22(31-23)17-9-7-14(13-28)11-19(17)24(25,26)27;1-36-14-8-9-15(18(30)12-14)23-26-22(13-6-4-3-5-7-13)27-24(28-23)16-10-11-17(21(25)31)20(37(2,34)35)19(16)29(32)33;1-33-14-7-8-15(18(32)11-14)22-30-20(12-5-3-2-4-6-12)29-21(31-22)13-9-16(24)19(17(25)10-13)23(26,27)28/h1-17,33H;2-12,32H,1H3;3-12,30H,1-2H3,(H2,25,31);2-11,32H,1H3
• InChIKey: SVBGXYPVIHRWGU-UHFFFAOYSA-N
• XLogP: 21.50
• TPSA: 431.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1888.68
LogP ≤ 5	21.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The IUPAC name of 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile (CID 160945591) is 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile.

What is the SMILES notation for 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The canonical SMILES for 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is COc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(Cl)c(C(F)(F)F)c(Cl)c3)n2)c(O)c1.COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C#N)cc3C(F)(F)F)n2)c(O)c1.COc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(C(N)=O)c(S(C)(=O)=O)c3[N+](=O)[O-])n2)c(O)c1.N#Cc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccccc3O)n2)c1.

What is the InChIKey of 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

The InChIKey is SVBGXYPVIHRWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O.C24H15F3N4O2.C24H19N5O7S.C23H14Cl2F3N3O2/c29-18-19-7-6-10-23(17-19)27-30-26(31-28(32-27)24-11-4-5-12-25(24)33)22-15-13-21(14-16-22)20-8-2-1-3-9-20;1-33-16-8-10-18(20(32)12-16)23-30-21(15-5-3-2-4-6-15)29-22(31-23)17-9-7-14(13-28)11-19(17)24(25,26)27;1-36-14-8-9-15(18(30)12-14)23-26-22(13-6-4-3-5-7-13)27-24(28-23)16-10-11-17(21(25)31)20(37(2,34)35)19(16)29(32)33;1-33-14-7-8-15(18(32)11-14)22-30-20(12-5-3-2-4-6-12)29-21(31-22)13-9-16(24)19(17(25)10-13)23(26,27)28/h1-17,33H;2-12,32H,1H3;3-12,30H,1-2H3,(H2,25,31);2-11,32H,1H3.

What are the key properties of 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile?

2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 1888.68 g/mol, XLogP of 21.50, 19 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-dichloro-4-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-methoxyphenol;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-methylsulfonyl-3-nitrobenzamide;4-[4-(2-hydroxy-4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]-3-(trifluoromethyl)benzonitrile;3-[4-(2-hydroxyphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 160945591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).