(Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide

C94H84F15N31O6S — CID 158072986

About (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-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;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide (PubChem CID 158072986) has the molecular formula C94H84F15N31O6S and a molecular weight of 2060.95 g/mol. Its IUPAC name is (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide.

Molecular Properties

• Compound Name: (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
• PubChem CID: 158072986
• Molecular Formula: C94H84F15N31O6S
• Molecular Weight: 2060.95 g/mol
• Exact Mass: 2059.67
• IUPAC Name: (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide
• 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)NN(C)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cc(C)ncn3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cnc4ccccc4n3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H16F3N7O.C19H17F3N6O.C18H16F3N7O.C18H15F3N6O.C18H20F3N5O2S/c1-13-8-14(10-15(9-13)21(22,23)24)20-26-12-31(30-20)7-6-19(32)29-28-18-11-25-16-4-2-3-5-17(16)27-18;1-13-8-14(10-15(9-13)19(20,21)22)18-24-12-28(26-18)7-5-17(29)25-27(2)16-4-3-6-23-11-16;1-11-5-13(8-14(6-11)18(19,20)21)17-24-10-28(27-17)4-3-16(29)26-25-15-7-12(2)22-9-23-15;1-12-7-13(9-14(8-12)18(19,20)21)17-23-11-27(26-17)6-4-16(28)25-24-15-3-2-5-22-10-15;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/h2-12H,1H3,(H,27,28)(H,29,32);3-12H,1-2H3,(H,25,29);3-10H,1-2H3,(H,26,29)(H,22,23,25);2-11,24H,1H3,(H,25,28);3,5,7-9,11,15,23H,2,4,6,10H2,1H3,(H,24,27)/b7-6-;7-5-;4-3-;6-4-;5-3-
• InChIKey: FMAMQSDACIVGKZ-ABSZEQISSA-N
• XLogP: 15.25
• TPSA: 444.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2060.95
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

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'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?

The IUPAC name of (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide (CID 158072986) is (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide.

What is the SMILES notation for (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?

The canonical SMILES for (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide 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)NN(C)c3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cc(C)ncn3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cccnc3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cnc4ccccc4n3)n2)cc(C(F)(F)F)c1.

What is the InChIKey of (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide?

The InChIKey is FMAMQSDACIVGKZ-ABSZEQISSA-N. The full InChI is InChI=1S/C21H16F3N7O.C19H17F3N6O.C18H16F3N7O.C18H15F3N6O.C18H20F3N5O2S/c1-13-8-14(10-15(9-13)21(22,23)24)20-26-12-31(30-20)7-6-19(32)29-28-18-11-25-16-4-2-3-5-17(16)27-18;1-13-8-14(10-15(9-13)19(20,21)22)18-24-12-28(26-18)7-5-17(29)25-27(2)16-4-3-6-23-11-16;1-11-5-13(8-14(6-11)18(19,20)21)17-24-10-28(27-17)4-3-16(29)26-25-15-7-12(2)22-9-23-15;1-12-7-13(9-14(8-12)18(19,20)21)17-23-11-27(26-17)6-4-16(28)25-24-15-3-2-5-22-10-15;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/h2-12H,1H3,(H,27,28)(H,29,32);3-12H,1-2H3,(H,25,29);3-10H,1-2H3,(H,26,29)(H,22,23,25);2-11,24H,1H3,(H,25,28);3,5,7-9,11,15,23H,2,4,6,10H2,1H3,(H,24,27)/b7-6-;7-5-;4-3-;6-4-;5-3-.

What are the key properties of (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-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;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide has a molecular weight of 2060.95 g/mol, XLogP of 15.25, 25 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N'-(1-methylidene-1-oxothiolan-3-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N'-methyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-N'-(6-methylpyrimidin-4-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-3-ylprop-2-enehydrazide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-quinoxalin-2-ylprop-2-enehydrazide is sourced from PubChem (CID 158072986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).