(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate

C100H86F14N22O8 — CID 158114755

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (PubChem CID 158114755) has the molecular formula C100H86F14N22O8 and a molecular weight of 1989.91 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
• PubChem CID: 158114755
• Molecular Formula: C100H86F14N22O8
• Molecular Weight: 1989.91 g/mol
• Exact Mass: 1988.68
• IUPAC Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate
• SMILES: COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1.Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(C=C(C#N)c3ccccn3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccncc3F)n2)c1
• InChI: InChI=1S/C22H21F3N4O3.C21H18F4N4O2.C21H19F3N4O2.C18H12F3N5.C18H16FN5O/c1-13(2)32-21(30)18(15-5-6-19(31-4)26-10-15)11-29-12-27-20(28-29)16-7-14(3)8-17(9-16)22(23,24)25;1-12(2)31-20(30)18(15-7-17(22)9-26-8-15)10-29-11-27-19(28-29)14-4-13(3)5-16(6-14)21(23,24)25;1-13(2)30-20(29)18(15-5-4-6-25-10-15)11-28-12-26-19(27-28)16-7-14(3)8-17(9-16)21(22,23)24;1-12-6-13(8-15(7-12)18(19,20)21)17-24-11-26(25-17)10-14(9-22)16-4-2-3-5-23-16;1-11-5-12(2)7-13(6-11)18-22-10-24(23-18)9-15(17(20)25)14-3-4-21-8-16(14)19/h5-13H,1-4H3;4-12H,1-3H3;4-13H,1-3H3;2-8,10-11H,1H3;3-10H,1-2H3,(H2,20,25)/b18-11+;18-10+;18-11+;;15-9+
• InChIKey: FQWBDILCBSDFBT-GIERCDONSA-N
• XLogP: 20.77
• TPSA: 373.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1989.91
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?

The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate (CID 158114755) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate.

What is the SMILES notation for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?

The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(=O)OC(C)C)cn1.Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(C=C(C#N)c3ccccn3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccncc3F)n2)c1.

What is the InChIKey of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?

The InChIKey is FQWBDILCBSDFBT-GIERCDONSA-N. The full InChI is InChI=1S/C22H21F3N4O3.C21H18F4N4O2.C21H19F3N4O2.C18H12F3N5.C18H16FN5O/c1-13(2)32-21(30)18(15-5-6-19(31-4)26-10-15)11-29-12-27-20(28-29)16-7-14(3)8-17(9-16)22(23,24)25;1-12(2)31-20(30)18(15-7-17(22)9-26-8-15)10-29-11-27-19(28-29)14-4-13(3)5-16(6-14)21(23,24)25;1-13(2)30-20(29)18(15-5-4-6-25-10-15)11-28-12-26-19(27-28)16-7-14(3)8-17(9-16)21(22,23)24;1-12-6-13(8-15(7-12)18(19,20)21)17-24-11-26(25-17)10-14(9-22)16-4-2-3-5-23-16;1-11-5-12(2)7-13(6-11)18-22-10-24(23-18)9-15(17(20)25)14-3-4-21-8-16(14)19/h5-13H,1-4H3;4-12H,1-3H3;4-13H,1-3H3;2-8,10-11H,1H3;3-10H,1-2H3,(H2,20,25)/b18-11+;18-10+;18-11+;;15-9+.

What are the key properties of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate?

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate has a molecular weight of 1989.91 g/mol, XLogP of 20.77, 23 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(3-fluoro-4-pyridinyl)prop-2-enamide;3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-2-ylprop-2-enenitrile;propan-2-yl (E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-2-(6-methoxy-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enoate is sourced from PubChem (CID 158114755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).