5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile

C17H8ClFN4O — CID 122478088

IUPAC5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(-c2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C17H8ClFN4O/c18-12-4-9(3-11(5-12)17-14(8-20)21-23-22-17)16-7-10-6-13(19)1-2-15(10)24-16/h1-7H,(H,21,22,23)
InChIKeyCQTYBIACIHDCFV-UHFFFAOYSA-N
MW338.73 g/mol
LogP4.55
Rot. Bonds2

About 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile

5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile (PubChem CID 122478088) has the molecular formula C17H8ClFN4O and a molecular weight of 338.73 g/mol. Its IUPAC name is 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile.

Molecular Properties

Compound Name5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile
PubChem CID122478088
Molecular FormulaC17H8ClFN4O
Molecular Weight338.73 g/mol
Exact Mass338.04
IUPAC Name5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile
SMILESN#Cc1n[nH]nc1-c1cc(Cl)cc(-c2cc3cc(F)ccc3o2)c1
InChIInChI=1S/C17H8ClFN4O/c18-12-4-9(3-11(5-12)17-14(8-20)21-23-22-17)16-7-10-6-13(19)1-2-15(10)24-16/h1-7H,(H,21,22,23)
InChIKeyCQTYBIACIHDCFV-UHFFFAOYSA-N
XLogP4.55
TPSA78.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The IUPAC name of 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile (CID 122478088) is 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile.
What is the SMILES notation for 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The canonical SMILES for 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile is N#Cc1n[nH]nc1-c1cc(Cl)cc(-c2cc3cc(F)ccc3o2)c1.
What is the InChIKey of 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile?
The InChIKey is CQTYBIACIHDCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8ClFN4O/c18-12-4-9(3-11(5-12)17-14(8-20)21-23-22-17)16-7-10-6-13(19)1-2-15(10)24-16/h1-7H,(H,21,22,23).
What are the key properties of 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile?
5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile has a molecular weight of 338.73 g/mol, XLogP of 4.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-(5-fluoro-1-benzofuran-2-yl)phenyl]-2H-triazole-4-carbonitrile is sourced from PubChem (CID 122478088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).