(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

C26H24ClF3N8O3 — CID 158693221

About (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide

(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (PubChem CID 158693221) has the molecular formula C26H24ClF3N8O3 and a molecular weight of 588.98 g/mol. Its IUPAC name is (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• PubChem CID: 158693221
• Molecular Formula: C26H24ClF3N8O3
• Molecular Weight: 588.98 g/mol
• Exact Mass: 588.16
• IUPAC Name: (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide
• SMILES: CC(C)Oc1cc(-c2ncn(C=CC(N)=O)n2)cc(C(F)(F)F)c1.NC(=O)/C=C/n1cnc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C15H15F3N4O2.C11H9ClN4O/c1-9(2)24-12-6-10(5-11(7-12)15(16,17)18)14-20-8-22(21-14)4-3-13(19)23;12-9-3-1-2-8(6-9)11-14-7-16(15-11)5-4-10(13)17/h3-9H,1-2H3,(H2,19,23);1-7H,(H2,13,17)/b;5-4+
• InChIKey: IGPQBUXNQCBQSB-RCKHEGBHSA-N
• XLogP: 4.26
• TPSA: 156.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.98
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The IUPAC name of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide (CID 158693221) is (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is CC(C)Oc1cc(-c2ncn(C=CC(N)=O)n2)cc(C(F)(F)F)c1.NC(=O)/C=C/n1cnc(-c2cccc(Cl)c2)n1.

What is the InChIKey of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

The InChIKey is IGPQBUXNQCBQSB-RCKHEGBHSA-N. The full InChI is InChI=1S/C15H15F3N4O2.C11H9ClN4O/c1-9(2)24-12-6-10(5-11(7-12)15(16,17)18)14-20-8-22(21-14)4-3-13(19)23;12-9-3-1-2-8(6-9)11-14-7-16(15-11)5-4-10(13)17/h3-9H,1-2H3,(H2,19,23);1-7H,(H2,13,17)/b;5-4+.

What are the key properties of (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide?

(E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide has a molecular weight of 588.98 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(3-chlorophenyl)-1,2,4-triazol-1-yl]prop-2-enamide;3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enamide is sourced from PubChem (CID 158693221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).