(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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide

C102H89F6N25O5 — CID 159656190

About (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide (PubChem CID 159656190) has the molecular formula C102H89F6N25O5 and a molecular weight of 1858.99 g/mol. Its IUPAC name is (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide.

Molecular Properties

• Compound Name: (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide
• PubChem CID: 159656190
• Molecular Formula: C102H89F6N25O5
• Molecular Weight: 1858.99 g/mol
• Exact Mass: 1857.74
• IUPAC Name: (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide
• SMILES: Cc1cc(-c2ncn(/C=C(/C(N)=O)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.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)c1
• InChI: InChI=1S/C25H21FN4O.C24H21N5O.2C18H16FN5O.C17H15F3N6O/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;1-11-5-12(2)7-14(6-11)18-22-10-24(23-18)9-15(17(20)25)13-3-4-16(19)21-8-13;1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15;1-10-3-11(5-13(4-10)17(18,19)20)16-22-9-26(24-16)8-14(15(21)27)12-6-23-25(2)7-12/h3-15H,1-2H3,(H2,27,31);3-15H,1-2H3,(H2,25,30);2*3-10H,1-2H3,(H2,20,25);3-9H,1-2H3,(H2,21,27)/b2*22-14+;15-9-;14-9+;14-8+
• InChIKey: MSFCNLHHBCPOPS-VHOPLTNVSA-N
• XLogP: 16.61
• TPSA: 425.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 22
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1858.99
LogP ≤ 5	16.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide?

The IUPAC name of (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide (CID 159656190) is (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide.

What is the SMILES notation for (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide?

The canonical SMILES for (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide is Cc1cc(-c2ncn(/C=C(/C(N)=O)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.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccc(F)n3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3ccc(F)nc3)n2)c1.

What is the InChIKey of (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide?

The InChIKey is MSFCNLHHBCPOPS-VHOPLTNVSA-N. The full InChI is InChI=1S/C25H21FN4O.C24H21N5O.2C18H16FN5O.C17H15F3N6O/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;1-11-5-12(2)7-14(6-11)18-22-10-24(23-18)9-15(17(20)25)13-3-4-16(19)21-8-13;1-11-6-12(2)8-13(7-11)18-21-10-24(23-18)9-14(17(20)25)15-4-3-5-16(19)22-15;1-10-3-11(5-13(4-10)17(18,19)20)16-22-9-26(24-16)8-14(15(21)27)12-6-23-25(2)7-12/h3-15H,1-2H3,(H2,27,31);3-15H,1-2H3,(H2,25,30);2*3-10H,1-2H3,(H2,20,25);3-9H,1-2H3,(H2,21,27)/b2*22-14+;15-9-;14-9+;14-8+.

What are the key properties of (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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-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-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide has a molecular weight of 1858.99 g/mol, XLogP of 16.61, 22 rotatable bonds, 5 hydrogen bond donors, and 25 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-phenylphenyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-2-pyridinyl)prop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(6-fluoro-3-pyridinyl)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-enamide is sourced from PubChem (CID 159656190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).