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

C22H22ClF2N7 — CID 68798529

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

5-[5-chloro-4-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 68798529) has the molecular formula C22H22ClF2N7 and a molecular weight of 457.92 g/mol. Its IUPAC name is 5-[5-chloro-4-(4-fluorophenyl)pentyl]-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-4-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 68798529
• Molecular Formula: C22H22ClF2N7
• Molecular Weight: 457.92 g/mol
• Exact Mass: 457.16
• IUPAC Name: 5-[5-chloro-4-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine
• SMILES: Cc1ncnn1-c1ccc(Nc2n[nH]c(CCCC(CCl)c3ccc(F)cc3)n2)cc1F
• InChI: InChI=1S/C22H22ClF2N7/c1-14-26-13-27-32(14)20-10-9-18(11-19(20)25)28-22-29-21(30-31-22)4-2-3-16(12-23)15-5-7-17(24)8-6-15/h5-11,13,16H,2-4,12H2,1H3,(H2,28,29,30,31)
• InChIKey: NZEFLNKYWYCAFL-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.92
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-4-(4-fluorophenyl)pentyl]-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-4-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine (CID 68798529) is 5-[5-chloro-4-(4-fluorophenyl)pentyl]-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-4-(4-fluorophenyl)pentyl]-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-4-(4-fluorophenyl)pentyl]-N-[3-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)phenyl]-1H-1,2,4-triazol-3-amine is Cc1ncnn1-c1ccc(Nc2n[nH]c(CCCC(CCl)c3ccc(F)cc3)n2)cc1F.

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

The InChIKey is NZEFLNKYWYCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7/c1-14-26-13-27-32(14)20-10-9-18(11-19(20)25)28-22-29-21(30-31-22)4-2-3-16(12-23)15-5-7-17(24)8-6-15/h5-11,13,16H,2-4,12H2,1H3,(H2,28,29,30,31).

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

5-[5-chloro-4-(4-fluorophenyl)pentyl]-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 457.92 g/mol, XLogP of 5.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-chloro-4-(4-fluorophenyl)pentyl]-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 68798529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).