(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate

C94H84F9N23O7S — CID 161214010

About (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate (PubChem CID 161214010) has the molecular formula C94H84F9N23O7S and a molecular weight of 1850.91 g/mol. Its IUPAC name is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate
• PubChem CID: 161214010
• Molecular Formula: C94H84F9N23O7S
• Molecular Weight: 1850.91 g/mol
• Exact Mass: 1849.65
• IUPAC Name: (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate
• SMILES: COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(N)=O)cn1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3ccncc3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3nccs3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccccc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(C(F)(F)F)c3)n2)c1
• InChI: InChI=1S/C19H16F3N5O2.C19H16F3N5O.C19H20N4O2S.C19H18N4O.C18H14F3N5O/c1-11-5-13(7-14(6-11)19(20,21)22)18-25-10-27(26-18)9-15(17(23)28)12-3-4-16(29-2)24-8-12;1-11-5-12(2)7-14(6-11)18-25-10-27(26-18)9-15(17(23)28)13-3-4-24-16(8-13)19(20,21)22;1-12(2)25-19(24)16(18-20-5-6-26-18)10-23-11-21-17(22-23)15-8-13(3)7-14(4)9-15;1-13-8-14(2)10-16(9-13)19-21-12-23(22-19)11-17(18(20)24)15-6-4-3-5-7-15;1-11-6-13(8-14(7-11)18(19,20)21)17-24-10-26(25-17)9-15(16(22)27)12-2-4-23-5-3-12/h3-10H,1-2H3,(H2,23,28);3-10H,1-2H3,(H2,23,28);5-12H,1-4H3;3-12H,1-2H3,(H2,20,24);2-10H,1H3,(H2,22,27)/b2*15-9+;16-10+;17-11+;15-9+
• InChIKey: UWPQITQAFAKDKC-KXKKCFTISA-N
• XLogP: 16.78
• TPSA: 413.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 22
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.91
LogP ≤ 5	16.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate?

The IUPAC name of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate (CID 161214010) is (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate.

What is the SMILES notation for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate?

The canonical SMILES for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate is COc1ccc(/C(=C\n2cnc(-c3cc(C)cc(C(F)(F)F)c3)n2)C(N)=O)cn1.Cc1cc(-c2ncn(/C=C(/C(N)=O)c3ccncc3)n2)cc(C(F)(F)F)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(=O)OC(C)C)c3nccs3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccccc3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(C(F)(F)F)c3)n2)c1.

What is the InChIKey of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate?

The InChIKey is UWPQITQAFAKDKC-KXKKCFTISA-N. The full InChI is InChI=1S/C19H16F3N5O2.C19H16F3N5O.C19H20N4O2S.C19H18N4O.C18H14F3N5O/c1-11-5-13(7-14(6-11)19(20,21)22)18-25-10-27(26-18)9-15(17(23)28)12-3-4-16(29-2)24-8-12;1-11-5-12(2)7-14(6-11)18-25-10-27(26-18)9-15(17(23)28)13-3-4-24-16(8-13)19(20,21)22;1-12(2)25-19(24)16(18-20-5-6-26-18)10-23-11-21-17(22-23)15-8-13(3)7-14(4)9-15;1-13-8-14(2)10-16(9-13)19-21-12-23(22-19)11-17(18(20)24)15-6-4-3-5-7-15;1-11-6-13(8-14(7-11)18(19,20)21)17-24-10-26(25-17)9-15(16(22)27)12-2-4-23-5-3-12/h3-10H,1-2H3,(H2,23,28);3-10H,1-2H3,(H2,23,28);5-12H,1-4H3;3-12H,1-2H3,(H2,20,24);2-10H,1H3,(H2,22,27)/b2*15-9+;16-10+;17-11+;15-9+.

What are the key properties of (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate?

(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate has a molecular weight of 1850.91 g/mol, XLogP of 16.78, 22 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-phenylprop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(E)-2-(6-methoxy-3-pyridinyl)-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]-2-pyridin-4-ylprop-2-enamide;propan-2-yl (Z)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-(1,3-thiazol-2-yl)prop-2-enoate is sourced from PubChem (CID 161214010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).