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

C92H75ClF10N24O6 — CID 160845253

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

(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate (PubChem CID 160845253) has the molecular formula C92H75ClF10N24O6 and a molecular weight of 1838.21 g/mol. Its IUPAC name is (E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate.

Molecular Properties

• Compound Name: (E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate
• PubChem CID: 160845253
• Molecular Formula: C92H75ClF10N24O6
• Molecular Weight: 1838.21 g/mol
• Exact Mass: 1836.58
• IUPAC Name: (E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate
• 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)c3cncnc3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3ccncc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1
• InChI: InChI=1S/C21H22N4O2.C18H16ClN5O.C18H12F4N4O2.C18H12F3N5.C17H13F3N6O/c1-14(2)27-21(26)19(17-5-7-22-8-6-17)12-25-13-23-20(24-25)18-10-15(3)9-16(4)11-18;1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;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;1-12-6-14(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;1-10-2-11(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/h5-14H,1-4H3;3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H,27,28);2-8,10-11H,1H3;2-9H,1H3,(H2,21,27)/b19-12+;15-9+;15-8+;15-10-;14-7+
• InChIKey: SIODFXKIMIZZEA-QICSZILXSA-N
• XLogP: 17.62
• TPSA: 404.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1838.21
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate?

The IUPAC name of (E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate (CID 160845253) is (E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate.

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

The canonical SMILES for (E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate 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)c3cncnc3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3ccncc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3Cl)n2)c1.

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

The InChIKey is SIODFXKIMIZZEA-QICSZILXSA-N. The full InChI is InChI=1S/C21H22N4O2.C18H16ClN5O.C18H12F4N4O2.C18H12F3N5.C17H13F3N6O/c1-14(2)27-21(26)19(17-5-7-22-8-6-17)12-25-13-23-20(24-25)18-10-15(3)9-16(4)11-18;1-11-6-12(2)8-13(7-11)18-22-10-24(23-18)9-15(17(20)25)14-4-3-5-21-16(14)19;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;1-12-6-14(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;1-10-2-11(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/h5-14H,1-4H3;3-10H,1-2H3,(H2,20,25);2-9H,1H3,(H,27,28);2-8,10-11H,1H3;2-9H,1H3,(H2,21,27)/b19-12+;15-9+;15-8+;15-10-;14-7+.

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

(E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate has a molecular weight of 1838.21 g/mol, XLogP of 17.62, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2-chloro-3-pyridinyl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]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-4-ylprop-2-enenitrile;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;propan-2-yl (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridin-4-ylprop-2-enoate is sourced from PubChem (CID 160845253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).