3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline

C27H28FN5O — CID 122186376

IUPAC3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(N)c4)n[nH]3)ccc21
InChIInChI=1S/C27H28FN5O/c1-33(2)14-4-13-27(21-8-10-22(28)11-9-21)24-12-7-19(15-20(24)17-34-27)26-30-25(31-32-26)18-5-3-6-23(29)16-18/h3,5-12,15-16H,4,13-14,17,29H2,1-2H3,(H,30,31,32)/t27-/m0/s1
InChIKeyZKRFQLDCABQAKG-MHZLTWQESA-N
MW457.55 g/mol
LogP4.98
Rot. Bonds7

About 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline

3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 122186376) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID122186376
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(N)c4)n[nH]3)ccc21
InChIInChI=1S/C27H28FN5O/c1-33(2)14-4-13-27(21-8-10-22(28)11-9-21)24-12-7-19(15-20(24)17-34-27)26-30-25(31-32-26)18-5-3-6-23(29)16-18/h3,5-12,15-16H,4,13-14,17,29H2,1-2H3,(H,30,31,32)/t27-/m0/s1
InChIKeyZKRFQLDCABQAKG-MHZLTWQESA-N
XLogP4.98
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline (CID 122186376) is 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline is CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(N)c4)n[nH]3)ccc21.
What is the InChIKey of 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is ZKRFQLDCABQAKG-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28FN5O/c1-33(2)14-4-13-27(21-8-10-22(28)11-9-21)24-12-7-19(15-20(24)17-34-27)26-30-25(31-32-26)18-5-3-6-23(29)16-18/h3,5-12,15-16H,4,13-14,17,29H2,1-2H3,(H,30,31,32)/t27-/m0/s1.
What are the key properties of 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline?
3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 457.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 122186376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).