(E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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

C94H85F8N27O7 — CID 160893284

About (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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

(E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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 (PubChem CID 160893284) has the molecular formula C94H85F8N27O7 and a molecular weight of 1856.88 g/mol. Its IUPAC name is (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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.

Molecular Properties

• Compound Name: (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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
• PubChem CID: 160893284
• Molecular Formula: C94H85F8N27O7
• Molecular Weight: 1856.88 g/mol
• Exact Mass: 1855.70
• IUPAC Name: (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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
• SMILES: 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)=O)c3c(C)noc3C)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc4cn[nH]c4c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3F)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cnc(N)nc3)n2)c1
• InChI: InChI=1S/C21H18F4N4O2.C20H18N6O.C18H16F3N5O2.C18H16FN5O.C17H17N7O/c1-12(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;1-12-5-13(2)7-16(6-12)20-22-11-26(25-20)10-17(19(21)27)14-3-4-15-9-23-24-18(15)8-14;1-9-4-12(6-13(5-9)18(19,20)21)17-23-8-26(24-17)7-14(16(22)27)15-10(2)25-28-11(15)3;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;1-10-3-11(2)5-12(4-10)16-22-9-24(23-16)8-14(15(18)25)13-6-20-17(19)21-7-13/h4-12H,1-3H3;3-11H,1-2H3,(H2,21,27)(H,23,24);4-8H,1-3H3,(H2,22,27);3-10H,1-2H3,(H2,20,25);3-9H,1-2H3,(H2,18,25)(H2,19,20,21)/b18-10+;17-10+;14-7+;15-9+;14-8+
• InChIKey: SONYRHPTEMAUEI-MOYPGBKZSA-N
• XLogP: 15.04
• TPSA: 484.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 21
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1856.88
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

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)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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?

The IUPAC name of (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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 (CID 160893284) is (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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.

What is the SMILES notation for (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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?

The canonical SMILES for (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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 is 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)=O)c3c(C)noc3C)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccc4cn[nH]c4c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cccnc3F)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3cnc(N)nc3)n2)c1.

What is the InChIKey of (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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?

The InChIKey is SONYRHPTEMAUEI-MOYPGBKZSA-N. The full InChI is InChI=1S/C21H18F4N4O2.C20H18N6O.C18H16F3N5O2.C18H16FN5O.C17H17N7O/c1-12(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;1-12-5-13(2)7-16(6-12)20-22-11-26(25-20)10-17(19(21)27)14-3-4-15-9-23-24-18(15)8-14;1-9-4-12(6-13(5-9)18(19,20)21)17-23-8-26(24-17)7-14(16(22)27)15-10(2)25-28-11(15)3;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;1-10-3-11(2)5-12(4-10)16-22-9-24(23-16)8-14(15(18)25)13-6-20-17(19)21-7-13/h4-12H,1-3H3;3-11H,1-2H3,(H2,21,27)(H,23,24);4-8H,1-3H3,(H2,22,27);3-10H,1-2H3,(H2,20,25);3-9H,1-2H3,(H2,18,25)(H2,19,20,21)/b18-10+;17-10+;14-7+;15-9+;14-8+.

What are the key properties of (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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?

(E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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 has a molecular weight of 1856.88 g/mol, XLogP of 15.04, 21 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2-aminopyrimidin-5-yl)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-2-(3,5-dimethyl-1,2-oxazol-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-(2-fluoro-3-pyridinyl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;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 is sourced from PubChem (CID 160893284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).