(Z)-N-(azepan-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-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide

C74H75F12N23O5S — CID 162021784

About (Z)-N-(azepan-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-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide

(Z)-N-(azepan-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-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide (PubChem CID 162021784) has the molecular formula C74H75F12N23O5S and a molecular weight of 1626.61 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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide.

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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide
• PubChem CID: 162021784
• Molecular Formula: C74H75F12N23O5S
• Molecular Weight: 1626.61 g/mol
• Exact Mass: 1625.59
• 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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide
• SMILES: C=S1(=O)CCC(NNC(=O)/C=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C1.Cc1cc(-c2ncn(/C=C/C(=O)NCc3cnccn3)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)NNc3cc(C)nc(C)n3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H18F3N7O.C19H22F3N5O.C18H15F3N6O.C18H20F3N5O2S/c1-11-6-14(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;1-12-6-13(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;1-12-7-13(9-14(8-12)18(19,20)21)17-22-11-26(25-17)5-3-16(27)24-23-15-4-6-29(2,28)10-15/h4-10H,1-3H3,(H,27,30)(H,24,25,26);6,9-13H,2-5,7-8H2,1H3,(H,24,28);2-9,11H,10H2,1H3,(H,24,28);3,5,7-9,11,15,23H,2,4,6,10H2,1H3,(H,24,27)/b5-4-;9-6-;5-2+;5-3-
• InChIKey: YUVMWUBKAPFJBC-WEHBVIBDSA-N
• XLogP: 11.65
• TPSA: 335.17 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 19
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1626.61
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', '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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide?

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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide (CID 162021784) is (Z)-N-(azepan-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-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide.

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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide?

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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide is C=S1(=O)CCC(NNC(=O)/C=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C1.Cc1cc(-c2ncn(/C=C/C(=O)NCc3cnccn3)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)NNc3cc(C)nc(C)n3)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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide?

The InChIKey is YUVMWUBKAPFJBC-WEHBVIBDSA-N. The full InChI is InChI=1S/C19H18F3N7O.C19H22F3N5O.C18H15F3N6O.C18H20F3N5O2S/c1-11-6-14(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;1-12-6-13(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;1-12-7-13(9-14(8-12)18(19,20)21)17-22-11-26(25-17)5-3-16(27)24-23-15-4-6-29(2,28)10-15/h4-10H,1-3H3,(H,27,30)(H,24,25,26);6,9-13H,2-5,7-8H2,1H3,(H,24,28);2-9,11H,10H2,1H3,(H,24,28);3,5,7-9,11,15,23H,2,4,6,10H2,1H3,(H,24,27)/b5-4-;9-6-;5-2+;5-3-.

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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide?

(Z)-N-(azepan-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-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide has a molecular weight of 1626.61 g/mol, XLogP of 11.65, 19 rotatable bonds, 6 hydrogen bond donors, and 24 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'-(2,6-dimethylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(E)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N-(pyrazin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 162021784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).