2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate

C115H95Cl10N23O23 — CID 167594722

About 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate

2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate (PubChem CID 167594722) has the molecular formula C115H95Cl10N23O23 and a molecular weight of 2521.69 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate.

Molecular Properties

• Compound Name: 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate
• PubChem CID: 167594722
• Molecular Formula: C115H95Cl10N23O23
• Molecular Weight: 2521.69 g/mol
• Exact Mass: 2515.39
• IUPAC Name: 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(C(C)C(=O)OCC)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC4CCOCC4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC4CCOCC4)c3)c(Cl)c2)N=C1C(=O)OC.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(C)cc4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)N=C1C(=O)OCC
• InChI: InChI=1S/C25H20Cl2N4O5.C24H17Cl2N5O3.C23H22Cl2N4O6.C22H19Cl2N5O4.C21H17Cl2N5O5/c1-3-35-24(33)22-15(2)28-25(34)31(29-22)17-11-19(26)23(20(27)12-17)36-18-9-10-21(32)30(14-18)13-16-7-5-4-6-8-16;1-14-3-5-16(6-4-14)12-30-13-18(7-8-22(30)32)34-23-19(25)9-17(10-20(23)26)31-24(33)28-15(2)21(11-27)29-31;1-13-20(22(31)33-2)27-29(23(32)26-13)15-9-17(24)21(18(25)10-15)35-16-3-4-19(30)28(12-16)11-14-5-7-34-8-6-14;1-13-19(10-25)27-29(22(31)26-13)15-8-17(23)21(18(24)9-15)33-16-2-3-20(30)28(12-16)11-14-4-6-32-7-5-14;1-4-32-20(30)12(3)27-10-14(5-6-18(27)29)33-19-15(22)7-13(8-16(19)23)28-21(31)25-11(2)17(9-24)26-28/h4-12,14H,2-3,13H2,1H3,(H,28,34);3-10,13H,2,12H2,1H3,(H,28,33);3-4,9-10,12,14H,1,5-8,11H2,2H3,(H,26,32);2-3,8-9,12,14H,1,4-7,11H2,(H,26,31);5-8,10,12H,2,4H2,1,3H3,(H,25,31)
• InChIKey: IXCNEMMHDGEFAZ-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 548.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 36
• Rotatable Bonds: 29
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.69
LogP ≤ 5	22.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate?

The IUPAC name of 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate (CID 167594722) is 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate.

What is the SMILES notation for 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate?

The canonical SMILES for 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(C(C)C(=O)OCC)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC4CCOCC4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(CC4CCOCC4)c3)c(Cl)c2)N=C1C(=O)OC.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(C)cc4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccccc4)c3)c(Cl)c2)N=C1C(=O)OCC.

What is the InChIKey of 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate?

The InChIKey is IXCNEMMHDGEFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O5.C24H17Cl2N5O3.C23H22Cl2N4O6.C22H19Cl2N5O4.C21H17Cl2N5O5/c1-3-35-24(33)22-15(2)28-25(34)31(29-22)17-11-19(26)23(20(27)12-17)36-18-9-10-21(32)30(14-18)13-16-7-5-4-6-8-16;1-14-3-5-16(6-4-14)12-30-13-18(7-8-22(30)32)34-23-19(25)9-17(10-20(23)26)31-24(33)28-15(2)21(11-27)29-31;1-13-20(22(31)33-2)27-29(23(32)26-13)15-9-17(24)21(18(25)10-15)35-16-3-4-19(30)28(12-16)11-14-5-7-34-8-6-14;1-13-19(10-25)27-29(22(31)26-13)15-8-17(23)21(18(24)9-15)33-16-2-3-20(30)28(12-16)11-14-4-6-32-7-5-14;1-4-32-20(30)12(3)27-10-14(5-6-18(27)29)33-19-15(22)7-13(8-16(19)23)28-21(31)25-11(2)17(9-24)26-28/h4-12,14H,2-3,13H2,1H3,(H,28,34);3-10,13H,2,12H2,1H3,(H,28,33);3-4,9-10,12,14H,1,5-8,11H2,2H3,(H,26,32);2-3,8-9,12,14H,1,4-7,11H2,(H,26,31);5-8,10,12H,2,4H2,1,3H3,(H,25,31).

What are the key properties of 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate?

2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate has a molecular weight of 2521.69 g/mol, XLogP of 22.42, 29 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-dichloro-4-[[1-[(4-methylphenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;ethyl 2-[4-[(1-benzyl-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate;ethyl 2-[5-[2,6-dichloro-4-(6-cyano-5-methylidene-3-oxo-1,2,4-triazin-2-yl)phenoxy]-2-oxo-1-pyridinyl]propanoate;methyl 2-[3,5-dichloro-4-[[1-(oxan-4-ylmethyl)-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carboxylate is sourced from PubChem (CID 167594722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).