(E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

C107H83ClF14N30O6 — CID 161316670

About (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide

(E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (PubChem CID 161316670) has the molecular formula C107H83ClF14N30O6 and a molecular weight of 2186.47 g/mol. Its IUPAC name is (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
• PubChem CID: 161316670
• Molecular Formula: C107H83ClF14N30O6
• Molecular Weight: 2186.47 g/mol
• Exact Mass: 2184.66
• IUPAC Name: (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide
• SMILES: Cc1cc(-c2ncn(/C=C(/C#N)c3ccncc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3cncnc3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(F)c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cncc(Cl)c3)n2)c1
• InChI: InChI=1S/C18H16ClN5O.C18H12F4N4O2.C18H14F3N5O.C18H12F3N5.C18H16FN5O.C17H13F3N6O/c1-11-3-12(2)5-13(4-11)18-22-10-24(23-18)9-16(17(20)25)14-6-15(19)8-21-7-14;1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12;1-11-5-13(7-14(6-11)18(19,20)21)17-24-10-26(25-17)9-15(16(22)27)12-3-2-4-23-8-12;1-12-6-14(8-16(7-12)18(19,20)21)17-24-11-26(25-17)10-15(9-22)13-2-4-23-5-3-13;1-11-5-12(2)7-14(6-11)18-22-10-24(23-18)9-15(17(20)25)13-3-4-21-16(19)8-13;1-10-2-11(4-13(3-10)17(18,19)20)16-24-9-26(25-16)7-14(15(21)27)12-5-22-8-23-6-12/h3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H,27,28);2-10H,1H3,(H2,22,27);2-8,10-11H,1H3;3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H2,21,27)/b16-9+;15-8+;15-9+;15-10-;15-9+;14-7+
• InChIKey: VJOXORGKWOPXBG-LRQJUOQTSA-N
• XLogP: 19.45
• TPSA: 507.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 23
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2186.47
LogP ≤ 5	19.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide?

The IUPAC name of (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide (CID 161316670) is (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide.

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

The canonical SMILES for (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is Cc1cc(-c2ncn(/C=C(/C#N)c3ccncc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(=O)O)c3cncc(F)c3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3cncnc3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(F)c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cncc(Cl)c3)n2)c1.

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

The InChIKey is VJOXORGKWOPXBG-LRQJUOQTSA-N. The full InChI is InChI=1S/C18H16ClN5O.C18H12F4N4O2.C18H14F3N5O.C18H12F3N5.C18H16FN5O.C17H13F3N6O/c1-11-3-12(2)5-13(4-11)18-22-10-24(23-18)9-16(17(20)25)14-6-15(19)8-21-7-14;1-10-2-11(4-13(3-10)18(20,21)22)16-24-9-26(25-16)8-15(17(27)28)12-5-14(19)7-23-6-12;1-11-5-13(7-14(6-11)18(19,20)21)17-24-10-26(25-17)9-15(16(22)27)12-3-2-4-23-8-12;1-12-6-14(8-16(7-12)18(19,20)21)17-24-11-26(25-17)10-15(9-22)13-2-4-23-5-3-13;1-11-5-12(2)7-14(6-11)18-22-10-24(23-18)9-15(17(20)25)13-3-4-21-16(19)8-13;1-10-2-11(4-13(3-10)17(18,19)20)16-24-9-26(25-16)7-14(15(21)27)12-5-22-8-23-6-12/h3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H,27,28);2-10H,1H3,(H2,22,27);2-8,10-11H,1H3;3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H2,21,27)/b16-9+;15-8+;15-9+;15-10-;15-9+;14-7+.

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

(E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide has a molecular weight of 2186.47 g/mol, XLogP of 19.45, 23 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(5-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(2-fluoro-4-pyridinyl)prop-2-enamide;(E)-2-(5-fluoro-3-pyridinyl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-3-ylprop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide is sourced from PubChem (CID 161316670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).