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

C27H27FN4O2 — CID 122186379

IUPAC3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(O)c4)n[nH]3)ccc21
InChIInChI=1S/C27H27FN4O2/c1-32(2)14-4-13-27(21-8-10-22(28)11-9-21)24-12-7-19(15-20(24)17-34-27)26-29-25(30-31-26)18-5-3-6-23(33)16-18/h3,5-12,15-16,33H,4,13-14,17H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyIVOCCHAYEGRQHE-MHZLTWQESA-N
MW458.54 g/mol
LogP5.10
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]phenol

3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]phenol (PubChem CID 122186379) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 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]phenol.

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]phenol
PubChem CID122186379
Molecular FormulaC27H27FN4O2
Molecular Weight458.54 g/mol
Exact Mass458.21
IUPAC Name3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]phenol
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(O)c4)n[nH]3)ccc21
InChIInChI=1S/C27H27FN4O2/c1-32(2)14-4-13-27(21-8-10-22(28)11-9-21)24-12-7-19(15-20(24)17-34-27)26-29-25(30-31-26)18-5-3-6-23(33)16-18/h3,5-12,15-16,33H,4,13-14,17H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyIVOCCHAYEGRQHE-MHZLTWQESA-N
XLogP5.10
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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]phenol?
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]phenol (CID 122186379) is 3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]phenol.
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]phenol?
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]phenol is CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3nc(-c4cccc(O)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]phenol?
The InChIKey is IVOCCHAYEGRQHE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-32(2)14-4-13-27(21-8-10-22(28)11-9-21)24-12-7-19(15-20(24)17-34-27)26-29-25(30-31-26)18-5-3-6-23(33)16-18/h3,5-12,15-16,33H,4,13-14,17H2,1-2H3,(H,29,30,31)/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]phenol?
3-[5-[(1S)-1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-yl]-1H-1,2,4-triazol-3-yl]phenol has a molecular weight of 458.54 g/mol, XLogP of 5.10, 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]phenol is sourced from PubChem (CID 122186379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).