(Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide

C69H63ClF12N22O4 — CID 158871526

About (Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide

(Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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 158871526) has the molecular formula C69H63ClF12N22O4 and a molecular weight of 1527.84 g/mol. Its IUPAC name is (Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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: 158871526
• Molecular Formula: C69H63ClF12N22O4
• Molecular Weight: 1527.84 g/mol
• Exact Mass: 1526.49
• IUPAC Name: (Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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)CNc3cnccn3)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn(/C=C\C(=O)NN3CC(C)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNC3CC3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNc3ccncc3)n2)cc(C(F)(F)F)c1
• InChI: InChI=1S/C18H14ClF3N6O.C18H15F3N6O.C17H18F3N5O.C16H16F3N5O/c1-11-6-12(7-14(16(11)19)18(20,21)22)17-26-10-28(27-17)5-2-13(29)8-25-15-9-23-3-4-24-15;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;1-11-5-13(7-14(6-11)17(18,19)20)16-21-10-24(23-16)4-3-15(26)22-25-8-12(2)9-25;1-10-6-11(8-12(7-10)16(17,18)19)15-20-9-24(23-15)5-4-14(25)22-21-13-2-3-13/h2-7,9-10H,8H2,1H3,(H,24,25);2-11H,1H3,(H,22,24)(H,25,28);3-7,10,12H,8-9H2,1-2H3,(H,22,26);4-9,13,21H,2-3H2,1H3,(H,22,25)/b5-2-;7-4-;4-3-;5-4-
• InChIKey: JBXFQRQRYSYXTK-NCBAIULUSA-N
• XLogP: 12.40
• TPSA: 305.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1527.84
LogP ≤ 5	12.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide (CID 158871526) is (Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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)CNc3cnccn3)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn(/C=C\C(=O)NN3CC(C)C3)n2)cc(C(F)(F)F)c1.Cc1cc(-c2ncn(/C=C\C(=O)NNC3CC3)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)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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 JBXFQRQRYSYXTK-NCBAIULUSA-N. The full InChI is InChI=1S/C18H14ClF3N6O.C18H15F3N6O.C17H18F3N5O.C16H16F3N5O/c1-11-6-12(7-14(16(11)19)18(20,21)22)17-26-10-28(27-17)5-2-13(29)8-25-15-9-23-3-4-24-15;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;1-11-5-13(7-14(6-11)17(18,19)20)16-21-10-24(23-16)4-3-15(26)22-25-8-12(2)9-25;1-10-6-11(8-12(7-10)16(17,18)19)15-20-9-24(23-15)5-4-14(25)22-21-13-2-3-13/h2-7,9-10H,8H2,1H3,(H,24,25);2-11H,1H3,(H,22,24)(H,25,28);3-7,10,12H,8-9H2,1-2H3,(H,22,26);4-9,13,21H,2-3H2,1H3,(H,22,25)/b5-2-;7-4-;4-3-;5-4-.

What are the key properties of (Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide;(Z)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide?

(Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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 1527.84 g/mol, XLogP of 12.40, 20 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[3-[4-chloro-3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(pyrazin-2-ylamino)but-3-en-2-one;(Z)-N'-cyclopropyl-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide;(Z)-N-(3-methylazetidin-1-yl)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]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 158871526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).