5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

C23H22ClF2N7 — CID 66858790

About 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine

5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66858790) has the molecular formula C23H22ClF2N7 and a molecular weight of 469.93 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 66858790
• Molecular Formula: C23H22ClF2N7
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.16
• IUPAC Name: 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
• SMILES: C=C(CCCl)CC(c1ccc(F)cc1)c1nc(Nc2ccc(-n3ncnc3C)c(F)c2)n[nH]1
• InChI: InChI=1S/C23H22ClF2N7/c1-14(9-10-24)11-19(16-3-5-17(25)6-4-16)22-30-23(32-31-22)29-18-7-8-21(20(26)12-18)33-15(2)27-13-28-33/h3-8,12-13,19H,1,9-11H2,2H3,(H2,29,30,31,32)
• InChIKey: JWPYRPFLCZIDTO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?

The IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 66858790) is 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?

The canonical SMILES for 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is C=C(CCCl)CC(c1ccc(F)cc1)c1nc(Nc2ccc(-n3ncnc3C)c(F)c2)n[nH]1.

What is the InChIKey of 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?

The InChIKey is JWPYRPFLCZIDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N7/c1-14(9-10-24)11-19(16-3-5-17(25)6-4-16)22-30-23(32-31-22)29-18-7-8-21(20(26)12-18)33-15(2)27-13-28-33/h3-8,12-13,19H,1,9-11H2,2H3,(H2,29,30,31,32).

What are the key properties of 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine?

5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 469.93 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-1-(4-fluorophenyl)-3-methylidenepentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66858790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).