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

C23H22Cl2F2N6O — CID 66858917

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

5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine (PubChem CID 66858917) has the molecular formula C23H22Cl2F2N6O and a molecular weight of 507.37 g/mol. Its IUPAC name is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine
• PubChem CID: 66858917
• Molecular Formula: C23H22Cl2F2N6O
• Molecular Weight: 507.37 g/mol
• Exact Mass: 506.12
• IUPAC Name: 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine
• SMILES: COc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)cc(F)c1-n1cnc(Cl)c1
• InChI: InChI=1S/C23H22Cl2F2N6O/c1-34-19-11-16(10-18(27)21(19)33-12-20(25)28-13-33)29-23-30-22(31-32-23)17(4-2-3-9-24)14-5-7-15(26)8-6-14/h5-8,10-13,17H,2-4,9H2,1H3,(H2,29,30,31,32)
• InChIKey: QDIOKZGKSJRFTM-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.37
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine (CID 66858917) is 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine.

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

The canonical SMILES for 5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine is COc1cc(Nc2n[nH]c(C(CCCCCl)c3ccc(F)cc3)n2)cc(F)c1-n1cnc(Cl)c1.

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

The InChIKey is QDIOKZGKSJRFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F2N6O/c1-34-19-11-16(10-18(27)21(19)33-12-20(25)28-13-33)29-23-30-22(31-32-23)17(4-2-3-9-24)14-5-7-15(26)8-6-14/h5-8,10-13,17H,2-4,9H2,1H3,(H2,29,30,31,32).

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

5-[5-chloro-1-(4-fluorophenyl)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine has a molecular weight of 507.37 g/mol, XLogP of 6.22, 10 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)pentyl]-N-[4-(4-chloroimidazol-1-yl)-3-fluoro-5-methoxyphenyl]-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 66858917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).