(Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide

C116H114F18N34O8S — CID 161369533

About (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide

(Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide (PubChem CID 161369533) has the molecular formula C116H114F18N34O8S and a molecular weight of 2486.45 g/mol. Its IUPAC name is (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide.

Molecular Properties

• Compound Name: (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide
• PubChem CID: 161369533
• Molecular Formula: C116H114F18N34O8S
• Molecular Weight: 2486.45 g/mol
• Exact Mass: 2484.90
• IUPAC Name: (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide
• SMILES: Cc1cc(-c2ncn(/C=C/C(=O)NCc3cnccn3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NCC3CCS(=O)(=O)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NN3CCCCCC3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NN3CCN(Cc4ccccc4)CC3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cc(C)nc(C)n3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3ccncc3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C24H25F3N6O.C19H18F3N7O.C19H22F3N5O.2C18H15F3N6O.C18H19F3N4O3S/c1-18-13-20(15-21(14-18)24(25,26)27)23-28-17-33(30-23)8-7-22(34)29-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19;1-11-6-14(9-15(7-11)19(20,21)22)18-23-10-29(28-18)5-4-17(30)27-26-16-8-12(2)24-13(3)25-16;1-14-10-15(12-16(11-14)19(20,21)22)18-23-13-27(25-18)9-6-17(28)24-26-7-4-2-3-5-8-26;1-12-8-13(10-14(9-12)18(19,20)21)17-23-11-27(26-17)7-4-16(28)25-24-15-2-5-22-6-3-15;1-12-6-13(8-14(7-12)18(19,20)21)17-25-11-27(26-17)5-2-16(28)24-10-15-9-22-3-4-23-15;1-12-6-14(8-15(7-12)18(19,20)21)17-23-11-25(24-17)4-2-16(26)22-9-13-3-5-29(27,28)10-13/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,34);4-10H,1-3H3,(H,27,30)(H,24,25,26);6,9-13H,2-5,7-8H2,1H3,(H,24,28);2-11H,1H3,(H,22,24)(H,25,28);2-9,11H,10H2,1H3,(H,24,28);2,4,6-8,11,13H,3,5,9-10H2,1H3,(H,22,26)/b8-7-;5-4-;9-6-;7-4-;5-2+;4-2-
• InChIKey: VQGYKFGFEGZURK-HRJYIAQSSA-N
• XLogP: 18.96
• TPSA: 491.23 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 30
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2486.45
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide?

The IUPAC name of (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide (CID 161369533) is (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide.

What is the SMILES notation for (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide?

The canonical SMILES for (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide is Cc1cc(-c2ncn(/C=C/C(=O)NCc3cnccn3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NCC3CCS(=O)(=O)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NN3CCCCCC3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NN3CCN(Cc4ccccc4)CC3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cc(C)nc(C)n3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3ccncc3)n2)cc(C(F)(F)F)c1.

What is the InChIKey of (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide?

The InChIKey is VQGYKFGFEGZURK-HRJYIAQSSA-N. The full InChI is InChI=1S/C24H25F3N6O.C19H18F3N7O.C19H22F3N5O.2C18H15F3N6O.C18H19F3N4O3S/c1-18-13-20(15-21(14-18)24(25,26)27)23-28-17-33(30-23)8-7-22(34)29-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19;1-11-6-14(9-15(7-11)19(20,21)22)18-23-10-29(28-18)5-4-17(30)27-26-16-8-12(2)24-13(3)25-16;1-14-10-15(12-16(11-14)19(20,21)22)18-23-13-27(25-18)9-6-17(28)24-26-7-4-2-3-5-8-26;1-12-8-13(10-14(9-12)18(19,20)21)17-23-11-27(26-17)7-4-16(28)25-24-15-2-5-22-6-3-15;1-12-6-13(8-14(7-12)18(19,20)21)17-25-11-27(26-17)5-2-16(28)24-10-15-9-22-3-4-23-15;1-12-6-14(8-15(7-12)18(19,20)21)17-23-11-25(24-17)4-2-16(26)22-9-13-3-5-29(27,28)10-13/h2-8,13-15,17H,9-12,16H2,1H3,(H,29,34);4-10H,1-3H3,(H,27,30)(H,24,25,26);6,9-13H,2-5,7-8H2,1H3,(H,24,28);2-11H,1H3,(H,22,24)(H,25,28);2-9,11H,10H2,1H3,(H,24,28);2,4,6-8,11,13H,3,5,9-10H2,1H3,(H,22,26)/b8-7-;5-4-;9-6-;7-4-;5-2+;4-2-.

What are the key properties of (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide?

(Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide has a molecular weight of 2486.45 g/mol, XLogP of 18.96, 30 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(azepan-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N-(4-benzylpiperazin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-N'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide is sourced from PubChem (CID 161369533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).