3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one

C25H20ClFN4O2 — CID 3287587

About 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one

3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (PubChem CID 3287587) has the molecular formula C25H20ClFN4O2 and a molecular weight of 462.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
• PubChem CID: 3287587
• Molecular Formula: C25H20ClFN4O2
• Molecular Weight: 462.91 g/mol
• Exact Mass: 462.13
• IUPAC Name: 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one
• SMILES: COc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)C=Cc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C25H20ClFN4O2/c1-33-22-13-7-19(8-14-22)24-29-25(28-16-18-4-11-21(27)12-5-18)31(30-24)23(32)15-6-17-2-9-20(26)10-3-17/h2-15H,16H2,1H3,(H,28,29,30)
• InChIKey: XDYMGOLTAXXLQT-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.91
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?

The IUPAC name of 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one (CID 3287587) is 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?

The canonical SMILES for 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is COc1ccc(-c2nc(NCc3ccc(F)cc3)n(C(=O)C=Cc3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?

The InChIKey is XDYMGOLTAXXLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O2/c1-33-22-13-7-19(8-14-22)24-29-25(28-16-18-4-11-21(27)12-5-18)31(30-24)23(32)15-6-17-2-9-20(26)10-3-17/h2-15H,16H2,1H3,(H,28,29,30).

What are the key properties of 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one?

3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one has a molecular weight of 462.91 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-1-[5-[(4-fluorophenyl)methylamino]-3-(4-methoxyphenyl)-1,2,4-triazol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 3287587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).