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

C25H20ClFN4O — CID 3965765

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

1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 3965765) has the molecular formula C25H20ClFN4O and a molecular weight of 446.91 g/mol. Its IUPAC name is 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
• PubChem CID: 3965765
• Molecular Formula: C25H20ClFN4O
• Molecular Weight: 446.91 g/mol
• Exact Mass: 446.13
• IUPAC Name: 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
• SMILES: Cc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)C=Cc3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C25H20ClFN4O/c1-17-6-11-19(12-7-17)24-29-25(28-16-20-4-2-3-5-22(20)26)31(30-24)23(32)15-10-18-8-13-21(27)14-9-18/h2-15H,16H2,1H3,(H,28,29,30)
• InChIKey: JECCCYPZCPCDCV-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.91
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one (CID 3965765) is 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one.

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

The canonical SMILES for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is Cc1ccc(-c2nc(NCc3ccccc3Cl)n(C(=O)C=Cc3ccc(F)cc3)n2)cc1.

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

The InChIKey is JECCCYPZCPCDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN4O/c1-17-6-11-19(12-7-17)24-29-25(28-16-20-4-2-3-5-22(20)26)31(30-24)23(32)15-10-18-8-13-21(27)14-9-18/h2-15H,16H2,1H3,(H,28,29,30).

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

1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 446.91 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2-chlorophenyl)methylamino]-3-(4-methylphenyl)-1,2,4-triazol-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3965765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).