(E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide

C24H18ClFN6O2 — CID 123607252

About (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide

(E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide (PubChem CID 123607252) has the molecular formula C24H18ClFN6O2 and a molecular weight of 476.90 g/mol. Its IUPAC name is (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide
• PubChem CID: 123607252
• Molecular Formula: C24H18ClFN6O2
• Molecular Weight: 476.90 g/mol
• Exact Mass: 476.12
• IUPAC Name: (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide
• SMILES: C=NC(=O)/C=C(\CC)c1nnc(/C=C/c2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)o1
• InChI: InChI=1S/C24H18ClFN6O2/c1-3-15(14-21(33)27-2)24-31-29-22(34-24)13-12-20-28-30-23(16-8-10-17(26)11-9-16)32(20)19-7-5-4-6-18(19)25/h4-14H,2-3H2,1H3/b13-12+,15-14+
• InChIKey: QHWQKEGCYXAGLH-SQIWNDBBSA-N
• XLogP: 5.30
• TPSA: 99.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.90
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide?

The IUPAC name of (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide (CID 123607252) is (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide.

What is the SMILES notation for (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide?

The canonical SMILES for (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide is C=NC(=O)/C=C(\CC)c1nnc(/C=C/c2nnc(-c3ccc(F)cc3)n2-c2ccccc2Cl)o1.

What is the InChIKey of (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide?

The InChIKey is QHWQKEGCYXAGLH-SQIWNDBBSA-N. The full InChI is InChI=1S/C24H18ClFN6O2/c1-3-15(14-21(33)27-2)24-31-29-22(34-24)13-12-20-28-30-23(16-8-10-17(26)11-9-16)32(20)19-7-5-4-6-18(19)25/h4-14H,2-3H2,1H3/b13-12+,15-14+.

What are the key properties of (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide?

(E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide has a molecular weight of 476.90 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[(E)-2-[4-(2-chlorophenyl)-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]ethenyl]-1,3,4-oxadiazol-2-yl]-N-methylidenepent-2-enamide is sourced from PubChem (CID 123607252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).