(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid

C38H37BBrF3N10O4 — CID 158360208

About (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid

(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid (PubChem CID 158360208) has the molecular formula C38H37BBrF3N10O4 and a molecular weight of 845.49 g/mol. Its IUPAC name is (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid.

Molecular Properties

• Compound Name: (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid
• PubChem CID: 158360208
• Molecular Formula: C38H37BBrF3N10O4
• Molecular Weight: 845.49 g/mol
• Exact Mass: 844.22
• IUPAC Name: (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid
• SMILES: Cc1cc(B(O)O)ccn1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(C(F)(F)F)c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\Br)C(N)=O)n2)c1
• InChI: InChI=1S/C19H16F3N5O.C13H13BrN4O.C6H8BNO2/c1-11-5-12(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;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;1-5-4-6(7(9)10)2-3-8-5/h3-10H,1-2H3,(H2,23,28);3-7H,1-2H3,(H2,15,19);2-4,9-10H,1H3/b15-9+;11-6-
• InChIKey: GTJIXLDHQDXSMA-BNYIZECQSA-N
• XLogP: 4.77
• TPSA: 213.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.49
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid?

The IUPAC name of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid (CID 158360208) is (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid.

What is the SMILES notation for (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid?

The canonical SMILES for (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid is Cc1cc(B(O)O)ccn1.Cc1cc(C)cc(-c2ncn(/C=C(/C(N)=O)c3ccnc(C(F)(F)F)c3)n2)c1.Cc1cc(C)cc(-c2ncn(/C=C(\Br)C(N)=O)n2)c1.

What is the InChIKey of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid?

The InChIKey is GTJIXLDHQDXSMA-BNYIZECQSA-N. The full InChI is InChI=1S/C19H16F3N5O.C13H13BrN4O.C6H8BNO2/c1-11-5-12(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;1-8-3-9(2)5-10(4-8)13-16-7-18(17-13)6-11(14)12(15)19;1-5-4-6(7(9)10)2-3-8-5/h3-10H,1-2H3,(H2,23,28);3-7H,1-2H3,(H2,15,19);2-4,9-10H,1H3/b15-9+;11-6-;.

What are the key properties of (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid?

(Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid has a molecular weight of 845.49 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-bromo-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]prop-2-enamide;(E)-3-[3-(3,5-dimethylphenyl)-1,2,4-triazol-1-yl]-2-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enamide;(2-methyl-4-pyridinyl)boronic acid is sourced from PubChem (CID 158360208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).