3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

C27H26ClFN4O — CID 122186490

About 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine

3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122186490) has the molecular formula C27H26ClFN4O and a molecular weight of 476.98 g/mol. Its IUPAC name is 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
• PubChem CID: 122186490
• Molecular Formula: C27H26ClFN4O
• Molecular Weight: 476.98 g/mol
• Exact Mass: 476.18
• IUPAC Name: 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
• SMILES: CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(Cl)c4)n[nH]3)ccc21
• InChI: InChI=1S/C27H26ClFN4O/c1-33(2)14-4-13-27(21-8-10-23(29)11-9-21)24-12-7-19(15-20(24)17-34-27)26-30-25(31-32-26)18-5-3-6-22(28)16-18/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,30,31,32)/t27-/m0/s1
• InChIKey: KMRLTTHFIBURNA-MHZLTWQESA-N
• XLogP: 6.05
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.98
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?

The IUPAC name of 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122186490) is 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

What is the SMILES notation for 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?

The canonical SMILES for 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(Cl)c4)n[nH]3)ccc21.

What is the InChIKey of 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?

The InChIKey is KMRLTTHFIBURNA-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26ClFN4O/c1-33(2)14-4-13-27(21-8-10-23(29)11-9-21)24-12-7-19(15-20(24)17-34-27)26-30-25(31-32-26)18-5-3-6-22(28)16-18/h3,5-12,15-16H,4,13-14,17H2,1-2H3,(H,30,31,32)/t27-/m0/s1.

What are the key properties of 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?

3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 476.98 g/mol, XLogP of 6.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-5-[3-(3-chlorophenyl)-1H-1,2,4-triazol-5-yl]-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122186490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).