(E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C106H94F10N24O7 — CID 159799327

About (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

(E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 159799327) has the molecular formula C106H94F10N24O7 and a molecular weight of 2006.06 g/mol. Its IUPAC name is (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

• Compound Name: (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• PubChem CID: 159799327
• Molecular Formula: C106H94F10N24O7
• Molecular Weight: 2006.06 g/mol
• Exact Mass: 2004.76
• IUPAC Name: (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
• SMILES: Cc1cc(-c2ncn(/C=C(/C(=O)N(C)C)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cnn(C)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cnn(C)c3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(-c4ccccc4)c(F)c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(-c4cccnc4)cc3)n2)c1
• InChI: InChI=1S/C25H21FN4O.C24H21N5O.C20H20F3N5O2.C20H18F3N5O.C17H14F3N5O2/c1-16-10-17(2)12-20(11-16)25-28-15-30(29-25)14-22(24(27)31)19-8-9-21(23(26)13-19)18-6-4-3-5-7-18;1-16-10-17(2)12-21(11-16)24-27-15-29(28-24)14-22(23(25)30)19-7-5-18(6-8-19)20-4-3-9-26-13-20;1-12(2)30-19(29)17(15-8-25-27(4)9-15)10-28-11-24-18(26-28)14-5-13(3)6-16(7-14)20(21,22)23;1-13-7-15(9-16(8-13)20(21,22)23)18-25-12-28(26-18)11-17(19(29)27(2)3)14-5-4-6-24-10-14;1-10-3-11(5-13(4-10)17(18,19)20)15-21-9-25(23-15)8-14(16(26)27)12-6-22-24(2)7-12/h3-15H,1-2H3,(H2,27,31);3-15H,1-2H3,(H2,25,30);5-12H,1-4H3;4-12H,1-3H3;3-9H,1-2H3,(H,26,27)/b2*22-14+;17-10+;17-11+;14-8+
• InChIKey: NJOVEIOJRBLJCL-TXLFNCTLSA-N
• XLogP: 19.76
• TPSA: 385.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2006.06
LogP ≤ 5	19.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The IUPAC name of (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 159799327) is (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

What is the SMILES notation for (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The canonical SMILES for (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)N(C)C)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cnn(C)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cnn(C)c3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(-c4ccccc4)c(F)c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc(-c4cccnc4)cc3)n2)c1.

What is the InChIKey of (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

The InChIKey is NJOVEIOJRBLJCL-TXLFNCTLSA-N. The full InChI is InChI=1S/C25H21FN4O.C24H21N5O.C20H20F3N5O2.C20H18F3N5O.C17H14F3N5O2/c1-16-10-17(2)12-20(11-16)25-28-15-30(29-25)14-22(24(27)31)19-8-9-21(23(26)13-19)18-6-4-3-5-7-18;1-16-10-17(2)12-21(11-16)24-27-15-29(28-24)14-22(23(25)30)19-7-5-18(6-8-19)20-4-3-9-26-13-20;1-12(2)30-19(29)17(15-8-25-27(4)9-15)10-28-11-24-18(26-28)14-5-13(3)6-16(7-14)20(21,22)23;1-13-7-15(9-16(8-13)20(21,22)23)18-25-12-28(26-18)11-17(19(29)27(2)3)14-5-4-6-24-10-14;1-10-3-11(5-13(4-10)17(18,19)20)15-21-9-25(23-15)8-14(16(26)27)12-6-22-24(2)7-12/h3-15H,1-2H3,(H2,27,31);3-15H,1-2H3,(H2,25,30);5-12H,1-4H3;4-12H,1-3H3;3-9H,1-2H3,(H,26,27)/b2*22-14+;17-10+;17-11+;14-8+.

What are the key properties of (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?

(E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 2006.06 g/mol, XLogP of 19.76, 23 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N,N-dimethyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(4-pyridin-3-ylphenyl)prop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;propan-2-yl (E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 159799327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).