(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

C91H83F6N29O6 — CID 162047085

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (PubChem CID 162047085) has the molecular formula C91H83F6N29O6 and a molecular weight of 1792.85 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
• PubChem CID: 162047085
• Molecular Formula: C91H83F6N29O6
• Molecular Weight: 1792.85 g/mol
• Exact Mass: 1791.70
• IUPAC Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate
• SMILES: Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)n2)cc(C(F)(F)F)c1.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)c3ccc4cn[nH]c4c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnnc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3cncnc3)n2)c1
• InChI: InChI=1S/C20H18F3N5O2.C20H18N6O.C17H15F3N6O.2C17H16N6O/c1-12(2)30-19(29)17(15-7-24-10-25-8-15)9-28-11-26-18(27-28)14-4-13(3)5-16(6-14)20(21,22)23;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;1-10-3-11(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;1-11-3-12(2)5-13(4-11)17-21-10-23(22-17)8-15(16(18)24)14-6-19-9-20-7-14;1-11-5-12(2)7-14(6-11)17-19-10-23(22-17)9-15(16(18)24)13-3-4-20-21-8-13/h4-12H,1-3H3;3-11H,1-2H3,(H2,21,27)(H,23,24);3-9H,1-2H3,(H2,21,27);2*3-10H,1-2H3,(H2,18,24)/b17-9+;17-10+;14-8+;15-8-;15-9+
• InChIKey: YYANRXSDFUQADR-GKNJYJLQSA-N
• XLogP: 13.09
• TPSA: 476.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1792.85
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'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-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?

The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate (CID 162047085) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate.

What is the SMILES notation for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?

The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is Cc1cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3cncnc3)n2)cc(C(F)(F)F)c1.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)c3ccc4cn[nH]c4c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnnc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\C(N)=O)c3cncnc3)n2)c1.

What is the InChIKey of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?

The InChIKey is YYANRXSDFUQADR-GKNJYJLQSA-N. The full InChI is InChI=1S/C20H18F3N5O2.C20H18N6O.C17H15F3N6O.2C17H16N6O/c1-12(2)30-19(29)17(15-7-24-10-25-8-15)9-28-11-26-18(27-28)14-4-13(3)5-16(6-14)20(21,22)23;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;1-10-3-11(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;1-11-3-12(2)5-13(4-11)17-21-10-23(22-17)8-15(16(18)24)14-6-19-9-20-7-14;1-11-5-12(2)7-14(6-11)17-19-10-23(22-17)9-15(16(18)24)13-3-4-20-21-8-13/h4-12H,1-3H3;3-11H,1-2H3,(H2,21,27)(H,23,24);3-9H,1-2H3,(H2,21,27);2*3-10H,1-2H3,(H2,18,24)/b17-9+;17-10+;14-8+;15-8-;15-9+.

What are the key properties of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate?

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate has a molecular weight of 1792.85 g/mol, XLogP of 13.09, 21 rotatable bonds, 5 hydrogen bond donors, and 30 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-(1H-indazol-6-yl)prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyridazin-4-ylprop-2-enamide;(Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enamide;(E)-2-(1-methylpyrazol-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;propan-2-yl (E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-2-pyrimidin-5-ylprop-2-enoate is sourced from PubChem (CID 162047085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).