5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine

C25H26FN7O — CID 66858551

About 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine

5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine (PubChem CID 66858551) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine
• PubChem CID: 66858551
• Molecular Formula: C25H26FN7O
• Molecular Weight: 459.53 g/mol
• Exact Mass: 459.22
• IUPAC Name: 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine
• SMILES: C=CCC(c1ccc(F)cc1)c1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nn1CC=C
• InChI: InChI=1S/C25H26FN7O/c1-5-7-21(18-8-10-19(26)11-9-18)24-29-25(31-32(24)14-6-2)28-20-12-13-22(23(15-20)34-4)33-16-27-17(3)30-33/h5-6,8-13,15-16,21H,1-2,7,14H2,3-4H3,(H,28,31)
• InChIKey: SEOXHBIGLSEPDI-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 82.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.53
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine?

The IUPAC name of 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine (CID 66858551) is 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine is C=CCC(c1ccc(F)cc1)c1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nn1CC=C.

What is the InChIKey of 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine?

The InChIKey is SEOXHBIGLSEPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-5-7-21(18-8-10-19(26)11-9-18)24-29-25(31-32(24)14-6-2)28-20-12-13-22(23(15-20)34-4)33-16-27-17(3)30-33/h5-6,8-13,15-16,21H,1-2,7,14H2,3-4H3,(H,28,31).

What are the key properties of 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine?

5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine has a molecular weight of 459.53 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-fluorophenyl)but-3-enyl]-N-[3-methoxy-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-1-prop-2-enyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 66858551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).