5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile

C17H9FN4O — CID 90468608

IUPAC5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc2ccc(-c3ccc(F)cc3)cc2o1
InChIInChI=1S/C17H9FN4O/c18-13-5-3-10(4-6-13)11-1-2-12-8-16(23-15(12)7-11)17-14(9-19)20-22-21-17/h1-8H,(H,20,21,22)
InChIKeyUNMMFRWHCJJZQX-UHFFFAOYSA-N
MW304.28 g/mol
LogP3.90
Rot. Bonds2

About 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile

5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile (PubChem CID 90468608) has the molecular formula C17H9FN4O and a molecular weight of 304.28 g/mol. Its IUPAC name is 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
PubChem CID90468608
Molecular FormulaC17H9FN4O
Molecular Weight304.28 g/mol
Exact Mass304.08
IUPAC Name5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc2ccc(-c3ccc(F)cc3)cc2o1
InChIInChI=1S/C17H9FN4O/c18-13-5-3-10(4-6-13)11-1-2-12-8-16(23-15(12)7-11)17-14(9-19)20-22-21-17/h1-8H,(H,20,21,22)
InChIKeyUNMMFRWHCJJZQX-UHFFFAOYSA-N
XLogP3.90
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.28
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile (CID 90468608) is 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc2ccc(-c3ccc(F)cc3)cc2o1.
What is the InChIKey of 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
The InChIKey is UNMMFRWHCJJZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9FN4O/c18-13-5-3-10(4-6-13)11-1-2-12-8-16(23-15(12)7-11)17-14(9-19)20-22-21-17/h1-8H,(H,20,21,22).
What are the key properties of 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile?
5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile has a molecular weight of 304.28 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-fluorophenyl)-1-benzofuran-2-yl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 90468608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).