(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'-(6-methylpyrimidin-4-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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide

C72H60ClF12N25O4 — CID 162146502

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'-(6-methylpyrimidin-4-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)-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'-(6-methylpyrimidin-4-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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide (PubChem CID 162146502) has the molecular formula C72H60ClF12N25O4 and a molecular weight of 1602.87 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'-(6-methylpyrimidin-4-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)-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'-(6-methylpyrimidin-4-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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide
• PubChem CID: 162146502
• Molecular Formula: C72H60ClF12N25O4
• Molecular Weight: 1602.87 g/mol
• Exact Mass: 1601.48
• 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'-(6-methylpyrimidin-4-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)-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)CNc3cnccn3)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cc(C)ncn3)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.C18H16F3N7O.2C18H15F3N6O/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;1-11-5-13(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;1-12-8-13(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/h2-7,9-10H,8H2,1H3,(H,24,25);3-10H,1-2H3,(H,26,29)(H,22,23,25);2-11H,1H3,(H,22,24)(H,25,28);2-9,11H,10H2,1H3,(H,24,28)/b5-2-;4-3-;7-4-;5-2+
• InChIKey: ZKPXCJZDRMNPTD-CKLHMVHRSA-N
• XLogP: 12.98
• TPSA: 353.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1602.87
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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'-(6-methylpyrimidin-4-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)-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'-(6-methylpyrimidin-4-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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide (CID 162146502) 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'-(6-methylpyrimidin-4-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)-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'-(6-methylpyrimidin-4-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)-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'-(6-methylpyrimidin-4-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)-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)CNc3cnccn3)n2)cc(C(F)(F)F)c1Cl.Cc1cc(-c2ncn(/C=C\C(=O)NNc3cc(C)ncn3)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'-(6-methylpyrimidin-4-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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide?

The InChIKey is ZKPXCJZDRMNPTD-CKLHMVHRSA-N. The full InChI is InChI=1S/C18H14ClF3N6O.C18H16F3N7O.2C18H15F3N6O/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;1-11-5-13(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;1-12-8-13(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/h2-7,9-10H,8H2,1H3,(H,24,25);3-10H,1-2H3,(H,26,29)(H,22,23,25);2-11H,1H3,(H,22,24)(H,25,28);2-9,11H,10H2,1H3,(H,24,28)/b5-2-;4-3-;7-4-;5-2+.

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'-(6-methylpyrimidin-4-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)-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'-(6-methylpyrimidin-4-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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide has a molecular weight of 1602.87 g/mol, XLogP of 12.98, 21 rotatable bonds, 6 hydrogen bond donors, and 26 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'-(6-methylpyrimidin-4-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)-3-[3-[3-methyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-N'-pyridin-4-ylprop-2-enehydrazide is sourced from PubChem (CID 162146502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).