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

C27H26FN5O3 — CID 122186381

IUPAC3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4ccccc4[N+](=O)[O-])n3)ccc21
InChIInChI=1S/C27H26FN5O3/c1-32(2)15-5-14-27(20-9-11-21(28)12-10-20)23-13-8-18(16-19(23)17-36-27)25-29-26(31-30-25)22-6-3-4-7-24(22)33(34)35/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyTUGGBJUJIAYJLI-MHZLTWQESA-N
MW487.54 g/mol
LogP5.30
Rot. Bonds8

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

3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 122186381) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID122186381
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4ccccc4[N+](=O)[O-])n3)ccc21
InChIInChI=1S/C27H26FN5O3/c1-32(2)15-5-14-27(20-9-11-21(28)12-10-20)23-13-8-18(16-19(23)17-36-27)25-29-26(31-30-25)22-6-3-4-7-24(22)33(34)35/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,29,30,31)/t27-/m0/s1
InChIKeyTUGGBJUJIAYJLI-MHZLTWQESA-N
XLogP5.30
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine (CID 122186381) is 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(-c3n[nH]c(-c4ccccc4[N+](=O)[O-])n3)ccc21.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is TUGGBJUJIAYJLI-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-32(2)15-5-14-27(20-9-11-21(28)12-10-20)23-13-8-18(16-19(23)17-36-27)25-29-26(31-30-25)22-6-3-4-7-24(22)33(34)35/h3-4,6-13,16H,5,14-15,17H2,1-2H3,(H,29,30,31)/t27-/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine?
3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 487.54 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)-5-[5-(2-nitrophenyl)-1H-1,2,4-triazol-3-yl]-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 122186381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).