2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

C110H71Cl10F5N28O16 — CID 167608398

About 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile

2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (PubChem CID 167608398) has the molecular formula C110H71Cl10F5N28O16 and a molecular weight of 2490.48 g/mol. Its IUPAC name is 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

Molecular Properties

• Compound Name: 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• PubChem CID: 167608398
• Molecular Formula: C110H71Cl10F5N28O16
• Molecular Weight: 2490.48 g/mol
• Exact Mass: 2484.24
• IUPAC Name: 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile
• SMILES: C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(C(C)c4ccccc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(F)c(F)c4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(OC(F)(F)F)cc4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cnc(=O)n(C(C)C)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cnc(=O)n(Cc4ccccc4)c3)c(Cl)c2)N=C1C#N
• InChI: InChI=1S/C24H14Cl2F3N5O4.C23H13Cl2F2N5O3.C23H16Cl2N6O3.C22H14Cl2N6O3.C18H14Cl2N6O3/c1-13-20(10-30)32-34(23(36)31-13)15-8-18(25)22(19(26)9-15)37-17-6-7-21(35)33(12-17)11-14-2-4-16(5-3-14)38-24(27,28)29;1-12-20(9-28)30-32(23(34)29-12)14-7-16(24)22(17(25)8-14)35-15-3-5-21(33)31(11-15)10-13-2-4-18(26)19(27)6-13;1-13-19(12-26)28-31(23(33)27-13)16-10-17(24)22(18(25)11-16)34-20-8-9-21(32)30(29-20)14(2)15-6-4-3-5-7-15;1-13-19(9-25)28-30(22(32)27-13)15-7-17(23)20(18(24)8-15)33-16-10-26-21(31)29(12-16)11-14-5-3-2-4-6-14;1-9(2)25-8-12(7-22-17(25)27)29-16-13(19)4-11(5-14(16)20)26-18(28)23-10(3)15(6-21)24-26/h2-9,12H,1,11H2,(H,31,36);2-8,11H,1,10H2,(H,29,34);3-11,14H,1H2,2H3,(H,27,33);2-8,10,12H,1,11H2,(H,27,32);4-5,7-9H,3H2,1-2H3,(H,23,28)
• InChIKey: KRVSAMOSPHXIAE-UHFFFAOYSA-N
• XLogP: 24.05
• TPSA: 546.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2490.48
LogP ≤ 5	24.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The IUPAC name of 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile (CID 167608398) is 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile.

What is the SMILES notation for 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The canonical SMILES for 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(C(C)c4ccccc4)n3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(F)c(F)c4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3ccc(=O)n(Cc4ccc(OC(F)(F)F)cc4)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cnc(=O)n(C(C)C)c3)c(Cl)c2)N=C1C#N.C=C1NC(=O)N(c2cc(Cl)c(Oc3cnc(=O)n(Cc4ccccc4)c3)c(Cl)c2)N=C1C#N.

What is the InChIKey of 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

The InChIKey is KRVSAMOSPHXIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F3N5O4.C23H13Cl2F2N5O3.C23H16Cl2N6O3.C22H14Cl2N6O3.C18H14Cl2N6O3/c1-13-20(10-30)32-34(23(36)31-13)15-8-18(25)22(19(26)9-15)37-17-6-7-21(35)33(12-17)11-14-2-4-16(5-3-14)38-24(27,28)29;1-12-20(9-28)30-32(23(34)29-12)14-7-16(24)22(17(25)8-14)35-15-3-5-21(33)31(11-15)10-13-2-4-18(26)19(27)6-13;1-13-19(12-26)28-31(23(33)27-13)16-10-17(24)22(18(25)11-16)34-20-8-9-21(32)30(29-20)14(2)15-6-4-3-5-7-15;1-13-19(9-25)28-30(22(32)27-13)15-7-17(23)20(18(24)8-15)33-16-10-26-21(31)29(12-16)11-14-5-3-2-4-6-14;1-9(2)25-8-12(7-22-17(25)27)29-16-13(19)4-11(5-14(16)20)26-18(28)23-10(3)15(6-21)24-26/h2-9,12H,1,11H2,(H,31,36);2-8,11H,1,10H2,(H,29,34);3-11,14H,1H2,2H3,(H,27,33);2-8,10,12H,1,11H2,(H,27,32);4-5,7-9H,3H2,1-2H3,(H,23,28).

What are the key properties of 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile?

2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile has a molecular weight of 2490.48 g/mol, XLogP of 24.05, 25 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-benzyl-2-oxopyrimidin-5-yl)oxy-3,5-dichlorophenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[1-[(3,4-difluorophenyl)methyl]-6-oxo-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[6-oxo-1-(1-phenylethyl)pyridazin-3-yl]oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-(2-oxo-1-propan-2-ylpyrimidin-5-yl)oxyphenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile;2-[3,5-dichloro-4-[[6-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]-3-pyridinyl]oxy]phenyl]-5-methylidene-3-oxo-1,2,4-triazine-6-carbonitrile is sourced from PubChem (CID 167608398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).